smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(Cl)cc3)CC2)cc1 ZINC000020638995 195192417 /nfs/dbraw/zinc/19/24/17/195192417.db2.gz BWNWIYZICBAEAE-QFIPXVFZSA-N 1 2 499.999 1.826 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C)c(C)c3)CC2)cc1 ZINC000020802885 195228028 /nfs/dbraw/zinc/22/80/28/195228028.db2.gz OOHRVANCIRYILP-DEOSSOPVSA-N 1 2 493.608 1.790 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000020803171 195228326 /nfs/dbraw/zinc/22/83/26/195228326.db2.gz OCCUDPWZVMZSMP-JOCHJYFZSA-N 1 2 499.999 1.826 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C)cc3C)CC2)cc1 ZINC000019961976 555573019 /nfs/dbraw/zinc/57/30/19/555573019.db2.gz IIPKBMWGTKBMPH-XMMPIXPASA-N 1 2 493.608 1.790 40 10 JDCBLO CN(C)c1ccc([C@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000022933580 555986242 /nfs/dbraw/zinc/98/62/42/555986242.db2.gz DJDVPWLOEAXIKW-QHCPKHFHSA-N 1 2 460.586 1.978 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3Cl)CC2)cc1 ZINC000019820894 556391095 /nfs/dbraw/zinc/39/10/95/556391095.db2.gz KIGNETCAOZSELO-QFIPXVFZSA-N 1 2 499.999 1.826 40 10 JDCBLO CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020676718 195201565 /nfs/dbraw/zinc/20/15/65/195201565.db2.gz JBBWYVBSLRTZSD-DEOSSOPVSA-N 1 2 493.608 1.735 40 10 JDCBLO O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000059488605 569605451 /nfs/dbraw/zinc/60/54/51/569605451.db2.gz KPRONCMIXQWSNO-UHFFFAOYSA-N 1 2 495.517 1.560 40 10 JDCBLO O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000059488824 569605543 /nfs/dbraw/zinc/60/55/43/569605543.db2.gz VBTWWZCUDPMOSO-UHFFFAOYSA-N 1 2 495.517 1.560 40 10 JDCBLO COc1ccc(N2CCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)[C@@H](C(N)=O)C2)cc1 ZINC000257232150 570117718 /nfs/dbraw/zinc/11/77/18/570117718.db2.gz GJPZMFJAQJNASB-JOCHJYFZSA-N 1 2 468.554 1.223 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1 ZINC000096302096 536692915 /nfs/dbraw/zinc/69/29/15/536692915.db2.gz BWWLFVDRUSRKFR-DEOSSOPVSA-N 1 2 493.608 1.790 40 10 JDCBLO O=C1NC(=O)C(=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C(=O)N1 ZINC000059488822 569605558 /nfs/dbraw/zinc/60/55/58/569605558.db2.gz TXUHZCGMWUZBLX-UHFFFAOYSA-N 1 2 479.449 1.395 40 10 JDCBLO COc1ccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CC[NH+](C)CC3)C2=O)cc1 ZINC000408532819 570188665 /nfs/dbraw/zinc/18/86/65/570188665.db2.gz RDJGKSQOPRPVAF-SSZFMOIBSA-N 1 2 491.508 1.608 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000020638732 195192109 /nfs/dbraw/zinc/19/21/09/195192109.db2.gz YGCYXWMKFZKXOC-HSZRJFAPSA-N 1 2 479.581 1.481 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1 ZINC000096302095 536694913 /nfs/dbraw/zinc/69/49/13/536694913.db2.gz BWWLFVDRUSRKFR-XMMPIXPASA-N 1 2 493.608 1.790 40 10 JDCBLO COc1ccc(N2CCN(C(=O)c3cccc(OCC[NH+]4CCOCC4)c3)[C@@H](C(N)=O)C2)cc1 ZINC000257209426 570110824 /nfs/dbraw/zinc/11/08/24/570110824.db2.gz BQIDUAGGRMFXDH-HSZRJFAPSA-N 1 2 468.554 1.223 40 10 JDCBLO COc1ccc(N2CCN(C(=O)c3cccc(OCC[NH+]4CCOCC4)c3)[C@H](C(N)=O)C2)cc1 ZINC000257209427 570110865 /nfs/dbraw/zinc/11/08/65/570110865.db2.gz BQIDUAGGRMFXDH-QHCPKHFHSA-N 1 2 468.554 1.223 40 10 JDCBLO COc1ccc(N2CCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)[C@H](C(N)=O)C2)cc1 ZINC000257232151 570117625 /nfs/dbraw/zinc/11/76/25/570117625.db2.gz GJPZMFJAQJNASB-QFIPXVFZSA-N 1 2 468.554 1.223 40 10 JDCBLO CNC(=O)[C@H]1CN(Cc2ccccc2)CC[N@@H+]1CC1(O)CCN(c2ccc(OC)cc2)CC1 ZINC000257330332 570147735 /nfs/dbraw/zinc/14/77/35/570147735.db2.gz XNXNAXCROMVYIU-XMMPIXPASA-N 1 2 452.599 1.959 40 10 JDCBLO CNC(=O)[C@H]1CN(Cc2ccccc2)CC[N@H+]1CC1(O)CCN(c2ccc(OC)cc2)CC1 ZINC000257330332 570147736 /nfs/dbraw/zinc/14/77/36/570147736.db2.gz XNXNAXCROMVYIU-XMMPIXPASA-N 1 2 452.599 1.959 40 10 JDCBLO Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c(N3CC[NH+](C)CC3)cc2n(C)c1=O ZINC000408527061 570186278 /nfs/dbraw/zinc/18/62/78/570186278.db2.gz DTDCXNHRDOKDLQ-BMRADRMJSA-N 1 2 489.536 1.208 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3C)CC2)cc1 ZINC000020638899 195192440 /nfs/dbraw/zinc/19/24/40/195192440.db2.gz BDAZHYHOSYRRMX-QHCPKHFHSA-N 1 2 479.581 1.481 40 10 JDCBLO CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020676723 195201518 /nfs/dbraw/zinc/20/15/18/195201518.db2.gz JBBWYVBSLRTZSD-XMMPIXPASA-N 1 2 493.608 1.735 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000020803167 195228425 /nfs/dbraw/zinc/22/84/25/195228425.db2.gz OCCUDPWZVMZSMP-QFIPXVFZSA-N 1 2 499.999 1.826 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C)cc3C)CC2)cc1 ZINC000019961973 555572986 /nfs/dbraw/zinc/57/29/86/555572986.db2.gz IIPKBMWGTKBMPH-DEOSSOPVSA-N 1 2 493.608 1.790 40 10 JDCBLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NCC1CC1 ZINC000100034952 569751750 /nfs/dbraw/zinc/75/17/50/569751750.db2.gz HVGHIWDHFWYKJI-HNSCLNPNSA-N 1 2 482.625 1.942 40 10 JDCBLO COc1ccc(N2CCN(C(=O)c3ccccc3C[NH+]3CCOCC3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257216440 570113016 /nfs/dbraw/zinc/11/30/16/570113016.db2.gz CUNLKQMMMWFMEY-XMMPIXPASA-N 1 2 466.582 1.947 40 10 JDCBLO COc1ccc(N2CCN(C(=O)c3ccccc3C[NH+]3CCOCC3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257216439 570113027 /nfs/dbraw/zinc/11/30/27/570113027.db2.gz CUNLKQMMMWFMEY-DEOSSOPVSA-N 1 2 466.582 1.947 40 10 JDCBLO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)CC1 ZINC000408528155 570186653 /nfs/dbraw/zinc/18/66/53/570186653.db2.gz FJKGEUIKQMYDSN-BMRADRMJSA-N 1 2 489.536 1.637 40 10 JDCBLO Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CC[NH+](C)CC2)C1=O ZINC000408528478 570186858 /nfs/dbraw/zinc/18/68/58/570186858.db2.gz HSOSIGIUZIRNQN-FYWRMAATSA-N 1 2 475.509 1.908 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000020638728 195192116 /nfs/dbraw/zinc/19/21/16/195192116.db2.gz YGCYXWMKFZKXOC-QHCPKHFHSA-N 1 2 479.581 1.481 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3OC)CC2)cc1 ZINC000096305311 536693969 /nfs/dbraw/zinc/69/39/69/536693969.db2.gz MEKQRYVFKLJHER-JOCHJYFZSA-N 1 2 495.580 1.182 40 10 JDCBLO CCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O ZINC000100034940 569751752 /nfs/dbraw/zinc/75/17/52/569751752.db2.gz DZCHGUAFJSATLT-LOKQZNEXSA-N 1 2 456.587 1.552 40 10 JDCBLO CNC(=O)O[C@@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1 ZINC000219304850 569883592 /nfs/dbraw/zinc/88/35/92/569883592.db2.gz NDEBZCZEAVMSQF-DHIUTWEWSA-N 1 2 484.528 1.935 40 10 JDCBLO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)CC1 ZINC000408539511 570191225 /nfs/dbraw/zinc/19/12/25/570191225.db2.gz WTEXTJMRQFUSNA-FYWRMAATSA-N 1 2 461.482 1.599 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3C)CC2)cc1 ZINC000020638903 195192403 /nfs/dbraw/zinc/19/24/03/195192403.db2.gz BDAZHYHOSYRRMX-HSZRJFAPSA-N 1 2 479.581 1.481 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C)c(C)c3)CC2)cc1 ZINC000020802890 195227941 /nfs/dbraw/zinc/22/79/41/195227941.db2.gz OOHRVANCIRYILP-XMMPIXPASA-N 1 2 493.608 1.790 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3OC)CC2)cc1 ZINC000096305310 536692529 /nfs/dbraw/zinc/69/25/29/536692529.db2.gz MEKQRYVFKLJHER-QFIPXVFZSA-N 1 2 495.580 1.182 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3Cl)CC2)cc1 ZINC000019820896 556391053 /nfs/dbraw/zinc/39/10/53/556391053.db2.gz KIGNETCAOZSELO-JOCHJYFZSA-N 1 2 499.999 1.826 40 10 JDCBLO CNC(=O)[C@@H]1CN(Cc2ccccc2)CC[N@@H+]1CC1(O)CCN(c2ccc(OC)cc2)CC1 ZINC000257330331 570147653 /nfs/dbraw/zinc/14/76/53/570147653.db2.gz XNXNAXCROMVYIU-DEOSSOPVSA-N 1 2 452.599 1.959 40 10 JDCBLO CNC(=O)[C@@H]1CN(Cc2ccccc2)CC[N@H+]1CC1(O)CCN(c2ccc(OC)cc2)CC1 ZINC000257330331 570147655 /nfs/dbraw/zinc/14/76/55/570147655.db2.gz XNXNAXCROMVYIU-DEOSSOPVSA-N 1 2 452.599 1.959 40 10 JDCBLO COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CC[NH+](C)CC2)C1=O ZINC000408526257 570185836 /nfs/dbraw/zinc/18/58/36/570185836.db2.gz AMZKNOJPQGHVNG-BUHFOSPRSA-N 1 2 491.508 1.608 40 10 JDCBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(Cl)cc3)CC2)cc1 ZINC000020638999 195192669 /nfs/dbraw/zinc/19/26/69/195192669.db2.gz BWNWIYZICBAEAE-JOCHJYFZSA-N 1 2 499.999 1.826 40 10 JDCBLO CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000019961801 555572731 /nfs/dbraw/zinc/57/27/31/555572731.db2.gz BRBVQTKCOCNMHV-XMMPIXPASA-N 1 2 493.608 1.735 40 10 JDCBLO CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000019961796 555572757 /nfs/dbraw/zinc/57/27/57/555572757.db2.gz BRBVQTKCOCNMHV-DEOSSOPVSA-N 1 2 493.608 1.735 40 10 JDCBLO CN(C)c1ccc([C@@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000022933577 555986262 /nfs/dbraw/zinc/98/62/62/555986262.db2.gz DJDVPWLOEAXIKW-HSZRJFAPSA-N 1 2 460.586 1.978 40 10 JDCBLO O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1 ZINC000059488604 569605406 /nfs/dbraw/zinc/60/54/06/569605406.db2.gz WAPGIYWCAOYOLD-UHFFFAOYSA-N 1 2 479.449 1.395 40 10 JDCBLO CNC(=O)O[C@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000095641919 569728392 /nfs/dbraw/zinc/72/83/92/569728392.db2.gz NDEBZCZEAVMSQF-GOTSBHOMSA-N 1 2 484.528 1.935 40 10 in-vitro JDCBLO