smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=[NH2+])Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=[NH2+])NCC)cc3)cc2)cc1 ZINC000004707811 521731457 /nfs/dbraw/zinc/73/14/57/521731457.db2.gz YHMPDEOMDFILDM-UHFFFAOYSA-N 2 0 486.580 4.104 40 0 JIABRP O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2cccs2)C1 ZINC000020503632 527448894 /nfs/dbraw/zinc/44/88/94/527448894.db2.gz KZBINLZMJDLONG-RBBKRZOGSA-N 2 0 461.631 4.028 40 0 biogenic,in-vitro JIABRP C[NH+](C)CCCNC(=O)c1ccc(-c2c[nH]nc2[C@H]2CCC[N@H+](CCOCc3ccccc3)C2)cc1 ZINC000257296737 570137461 /nfs/dbraw/zinc/13/74/61/570137461.db2.gz REELFNBAIMDWNW-SANMLTNESA-N 2 0 489.664 4.154 40 0 JIABRP COc1ccc(C[NH+](C)C)cc1C[N@@H+]1CCC[C@H](c2cc(N(C)C)nc(-c3cccnc3)n2)C1 ZINC000257259833 570126324 /nfs/dbraw/zinc/12/63/24/570126324.db2.gz LAGKFNOYVRIUNZ-QFIPXVFZSA-N 2 0 460.626 4.054 40 0 JIABRP CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCC[N@@H+]1CC ZINC000012635760 195067301 /nfs/dbraw/zinc/06/73/01/195067301.db2.gz PWGCZGYGPDQAED-XMMPIXPASA-N 2 0 485.742 4.038 40 0 JIABRP O=C(Nc1ccc(C(=O)Nc2ccc(C3=[NH+]CCCN3)cc2)cc1)Nc1ccc(C2=[NH+]CCCN2)cc1 ZINC000001694629 553983156 /nfs/dbraw/zinc/98/31/56/553983156.db2.gz WHBINYARPSPPGB-UHFFFAOYSA-N 2 0 495.587 4.063 40 0 JIABRP COc1cc(CNCC[NH2+]C[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023469511 556073539 /nfs/dbraw/zinc/07/35/39/556073539.db2.gz SYJVZADRYXQECM-ZDUSSCGKSA-N 2 0 492.241 4.404 40 0 JIABRP Cc1nccn1Cc1cccc(C(=O)N2CC[N@@H+](C)C[C@H](Cc3cccc4cccnc43)C2)c1 ZINC000257268455 570129074 /nfs/dbraw/zinc/12/90/74/570129074.db2.gz MLSRXYFRBIASBQ-QHCPKHFHSA-N 2 0 453.590 4.035 40 0 JIABRP CCc1nc2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257274979 570131078 /nfs/dbraw/zinc/13/10/78/570131078.db2.gz NNMHWUZUWKKLRH-ZEZDXWPOSA-N 2 0 474.649 4.052 40 0 JIABRP COc1cc(CNCC[NH2+]C[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000023469509 556073522 /nfs/dbraw/zinc/07/35/22/556073522.db2.gz SYJVZADRYXQECM-CYBMUJFWSA-N 2 0 492.241 4.404 40 0 JIABRP CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CC[NH+](Cc1ccccc1OCC[NH+]1CCCC1)CC2 ZINC000257283563 570133629 /nfs/dbraw/zinc/13/36/29/570133629.db2.gz OYVPEMWZRVKJHK-SANMLTNESA-N 2 0 461.650 4.217 40 0 JIABRP Cn1ccnc1COc1ccc(C[NH2+][C@@H]2CCC[C@H]3[N@H+](C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)cc1 ZINC000257336081 570149352 /nfs/dbraw/zinc/14/93/52/570149352.db2.gz YNBMFJHRYLGLSO-BKWZJQIBSA-N 2 0 474.649 4.454 40 0 JIABRP COc1cccc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1OC ZINC000222015438 569883830 /nfs/dbraw/zinc/88/38/30/569883830.db2.gz UBNJDIBVFZKRNR-OFNKIYASSA-N 2 0 455.574 4.014 40 0 JIABRP O=C1O[C@@]2(CC[N@H+](Cc3ccccc3OCC[NH+]3CCCC3)C2)CN1c1ccc(Cl)cc1 ZINC000257253762 570124379 /nfs/dbraw/zinc/12/43/79/570124379.db2.gz KAEYCKGIZYEPCR-RUZDIDTESA-N 2 0 455.986 4.416 40 0 JIABRP COc1ccc(C[NH+](C)C)cc1C[N@@H+]1CCC[C@@H](c2cc(N(C)C)nc(-c3cccnc3)n2)C1 ZINC000257259832 570126261 /nfs/dbraw/zinc/12/62/61/570126261.db2.gz LAGKFNOYVRIUNZ-JOCHJYFZSA-N 2 0 460.626 4.054 40 0 JIABRP C[NH+](C)CCCNC(=O)c1cccc(-c2c[nH]nc2[C@H]2CCC[N@H+](CCOCc3ccccc3)C2)c1 ZINC000257325626 570146042 /nfs/dbraw/zinc/14/60/42/570146042.db2.gz WTSWLRYILHWTFD-SANMLTNESA-N 2 0 489.664 4.154 40 0 JIABRP C[NH+](C)CCCNC(=O)c1cccc(-c2c[nH]nc2[C@@H]2CCC[N@H+](CCOCc3ccccc3)C2)c1 ZINC000257325625 570146123 /nfs/dbraw/zinc/14/61/23/570146123.db2.gz WTSWLRYILHWTFD-AREMUKBSSA-N 2 0 489.664 4.154 40 0 JIABRP COc1ccc(C[N@@H+]2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1C[NH+](C)C ZINC000257234130 570118294 /nfs/dbraw/zinc/11/82/94/570118294.db2.gz GSGXCBFMTCPJLO-QFIPXVFZSA-N 2 0 460.626 4.054 40 0 JIABRP CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1C[NH+](C)C ZINC000257256830 570125206 /nfs/dbraw/zinc/12/52/06/570125206.db2.gz KNBDXBCCEWTQEH-QHCPKHFHSA-N 2 0 474.653 4.445 40 0 JIABRP C[NH+](C)CCCNC(=O)c1ccc(-c2c[nH]nc2[C@@H]2CCC[N@H+](CCOCc3ccccc3)C2)cc1 ZINC000257296736 570137467 /nfs/dbraw/zinc/13/74/67/570137467.db2.gz REELFNBAIMDWNW-AREMUKBSSA-N 2 0 489.664 4.154 40 0 JIABRP CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1 ZINC000004537666 520691398 /nfs/dbraw/zinc/69/13/98/520691398.db2.gz NSHDRPRIDGXVSX-UHFFFAOYSA-N 2 0 498.624 4.328 40 0 JIABRP C[C@H](CC[C@@H](C)[n+]1cccc(I)c1)[n+]1cccc(I)c1 ZINC000004777636 524225714 /nfs/dbraw/zinc/22/57/14/524225714.db2.gz ADUOUZZQEMLFQK-ZIAGYGMSSA-N 2 0 494.158 4.073 40 0 JIABRP Cc1nccn1Cc1cccc(C(=O)N2CC[N@@H+](C)C[C@@H](Cc3cccc4cccnc43)C2)c1 ZINC000257268454 570129060 /nfs/dbraw/zinc/12/90/60/570129060.db2.gz MLSRXYFRBIASBQ-HSZRJFAPSA-N 2 0 453.590 4.035 40 0 JIABRP CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1C[NH+](C)C ZINC000257256829 570125290 /nfs/dbraw/zinc/12/52/90/570125290.db2.gz KNBDXBCCEWTQEH-HSZRJFAPSA-N 2 0 474.653 4.445 40 0 JIABRP CN1C(=O)C2(C[C@H]1Cc1ccccc1)CC[NH+](Cc1ccccc1OCC[NH+]1CCCC1)CC2 ZINC000257283562 570133722 /nfs/dbraw/zinc/13/37/22/570133722.db2.gz OYVPEMWZRVKJHK-AREMUKBSSA-N 2 0 461.650 4.217 40 0 JIABRP O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](CC2CCCCC2)C1 ZINC000020503641 527449529 /nfs/dbraw/zinc/44/95/29/527449529.db2.gz ZNTAREZEMYPAPG-UKILVPOCSA-N 2 0 461.650 4.347 40 0 biogenic,in-vitro JIABRP COc1cc(C[NH2+][C@@H]2CCC[C@H]3[N@H+](C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)ccc1OCC[NH+](C)C ZINC000257270844 570129920 /nfs/dbraw/zinc/12/99/20/570129920.db2.gz MVWJDUMZROBZJS-UEKYOSKPSA-N 3 0 481.681 4.090 40 0 JIABRP CCCc1ccc(OCc2ccccc2)c(C[NH+]2CCC3(CC2)C[C@H]([NH2+]C)[C@@](C)(O)CO3)c1 ZINC000257280402 570132842 /nfs/dbraw/zinc/13/28/42/570132842.db2.gz OKRMBPVBMRGLAN-SVBPBHIXSA-N 2 0 452.639 4.312 40 0 JIABRP COc1ccccc1-c1ccccc1C[N@@H+]1C[C@]2(NC(C)=O)C[NH2+]CC[C@@H]2[C@H]1c1ccccc1 ZINC000257317529 570143822 /nfs/dbraw/zinc/14/38/22/570143822.db2.gz VKDBGHXVAOSZMZ-CRXYYGHGSA-N 2 0 455.602 4.404 40 0 JIABRP O=C(CCCCCCCCC(=O)Nc1cccc(C2=[NH+]CCN2)c1)Nc1cccc(C2=[NH+]CCN2)c1 ZINC000004778015 526422900 /nfs/dbraw/zinc/42/29/00/526422900.db2.gz USFIIRXXIAFYEP-UHFFFAOYSA-N 2 0 488.636 4.084 40 0 JIABRP COc1cccc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1OC ZINC000222015506 569883824 /nfs/dbraw/zinc/88/38/24/569883824.db2.gz UBNJDIBVFZKRNR-REWPJTCUSA-N 2 0 455.574 4.014 40 0 JIABRP O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccc(F)cc2)C1 ZINC000020503634 527449737 /nfs/dbraw/zinc/44/97/37/527449737.db2.gz CLFKOJSEYCIYHT-LADGPHEKSA-N 2 0 473.592 4.106 40 0 biogenic,in-vitro JIABRP Cc1cc(-c2cnc(C(C)(C)C)nc2C2CC[NH+](Cc3ccc(CNC(N)=[NH2+])cc3)CC2)on1 ZINC000257277316 570131914 /nfs/dbraw/zinc/13/19/14/570131914.db2.gz NXLTWECBHAMFGV-UHFFFAOYSA-N 2 0 461.614 4.100 40 0 JIABRP CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCC[N@@H+]1CC ZINC000012635757 195067393 /nfs/dbraw/zinc/06/73/93/195067393.db2.gz PWGCZGYGPDQAED-DEOSSOPVSA-N 2 0 485.742 4.038 40 0 JIABRP C[C@H](CC[C@H](C)[n+]1cccc(I)c1)[n+]1cccc(I)c1 ZINC000017290109 556251821 /nfs/dbraw/zinc/25/18/21/556251821.db2.gz ADUOUZZQEMLFQK-OKILXGFUSA-N 2 0 494.158 4.073 40 0 JIABRP COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)on3)C2)c1 ZINC000257321488 570144780 /nfs/dbraw/zinc/14/47/80/570144780.db2.gz WBWYTNLIWOWYEU-XMMPIXPASA-N 2 0 488.632 4.457 40 0 JIABRP COc1ccc(C[N@@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1C[NH+](C)C ZINC000257234129 570118312 /nfs/dbraw/zinc/11/83/12/570118312.db2.gz GSGXCBFMTCPJLO-JOCHJYFZSA-N 2 0 460.626 4.054 40 0 JIABRP COc1cccc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1OC ZINC000057774428 195359778 /nfs/dbraw/zinc/35/97/78/195359778.db2.gz UBNJDIBVFZKRNR-NZQKXSOJSA-N 2 0 455.574 4.014 40 0 JIABRP COc1cccc(C[N@@H+]2CCC[C@H](c3cc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)on3)C2)c1 ZINC000257321487 570144845 /nfs/dbraw/zinc/14/48/45/570144845.db2.gz WBWYTNLIWOWYEU-DEOSSOPVSA-N 2 0 488.632 4.457 40 0 JIABRP O=C1O[C@]2(CC[N@H+](Cc3ccccc3OCC[NH+]3CCCC3)C2)CN1c1ccc(Cl)cc1 ZINC000257253763 570124375 /nfs/dbraw/zinc/12/43/75/570124375.db2.gz KAEYCKGIZYEPCR-VWLOTQADSA-N 2 0 455.986 4.416 40 0 JIABRP CCCc1ccc(OCc2ccccc2)c(C[N@@H+]2CC[C@H](O)[C@@H](N3CCC[NH+](C)CC3)CC2)c1 ZINC000257323091 570145447 /nfs/dbraw/zinc/14/54/47/570145447.db2.gz WISPDOBYJDMUSE-NSOVKSMOSA-N 2 0 465.682 4.181 40 0 JIABRP COc1cccc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)c1OC ZINC000057774424 195359788 /nfs/dbraw/zinc/35/97/88/195359788.db2.gz UBNJDIBVFZKRNR-NFBKMPQASA-N 2 0 455.574 4.014 40 0 JIABRP C[C@@H](CC[C@H](C)[n+]1cccc(I)c1)[n+]1cccc(I)c1 ZINC000004777637 524519849 /nfs/dbraw/zinc/51/98/49/524519849.db2.gz ADUOUZZQEMLFQK-KBPBESRZSA-N 2 0 494.158 4.073 40 0 JIABRP C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1 ZINC000001704486 553983995 /nfs/dbraw/zinc/98/39/95/553983995.db2.gz DOZAHXWWOPAJKW-UHFFFAOYSA-P 2 0 491.599 4.393 40 0 in-vitro JIABRP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000012482495 555985816 /nfs/dbraw/zinc/98/58/16/555985816.db2.gz BJCBBAKYWZMREY-UIOOFZCWSA-N 2 0 478.681 4.300 40 0 biogenic,in-vitro JIABRP CNC(=[NH2+])c1ccc(NC(=N)c2ccc(C(=[NH2+])Nc3ccc(C(=[NH2+])NC)cc3)cc2Cl)cc1 ZINC000008622396 524038214 /nfs/dbraw/zinc/03/82/14/524038214.db2.gz WJTLSIAZTNBUJR-UHFFFAOYSA-N 3 0 460.973 4.304 40 0 JIABRP