smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)NCCO)cccc34)cc2)no1 ZINC000005729432 561697760 /nfs/dbraw/zinc/69/77/60/561697760.db2.gz WPXNGDFALRIPKY-UHFFFAOYSA-N 1 2 517.567 3.951 1 10 KHCFLO Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(C[NH+]4CCOCC4)c(O)cc(c23)C1=O ZINC000013588632 561721276 /nfs/dbraw/zinc/72/12/76/561721276.db2.gz VWKDCEXMEJBCJZ-UHFFFAOYSA-N 1 2 516.598 3.755 1 10 KHCFLO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H]([NH2+]Cc1cc(Cl)ccc1O)C(C)C)C(=O)[O-] ZINC000026832490 561823209 /nfs/dbraw/zinc/82/32/09/561823209.db2.gz HZEHMWRXUWRPDI-RJGXRXQPSA-N 1 2 522.111 3.683 1 10 KHCFLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2[nH+]c2c(OC[C@@H](O)CO)cccc12 ZINC000026841272 561825850 /nfs/dbraw/zinc/82/58/50/561825850.db2.gz DSZCALCURRSSSR-INIZCTEOSA-N 1 2 609.442 3.848 1 10 KHCFLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2[nH+]c2c(OC[C@H](O)CO)cccc12 ZINC000026841277 561825854 /nfs/dbraw/zinc/82/58/54/561825854.db2.gz DSZCALCURRSSSR-MRXNPFEDSA-N 1 2 609.442 3.848 1 10 KHCFLO Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)C[NH+]2CCOCC2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000027108879 561840798 /nfs/dbraw/zinc/84/07/98/561840798.db2.gz WDGJSLVWUQWGTB-CDZUIXILSA-N 1 2 652.837 3.507 1 10 KHCFLO CCC1CCN(C(=O)[C@H](Cc2ccc(N)cc2)NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)C[NH+]2CCOCC2)CC1 ZINC000027765427 561884539 /nfs/dbraw/zinc/88/45/39/561884539.db2.gz JIJKJXKLEUTUHU-CDZUIXILSA-N 1 2 634.847 3.557 1 10 KHCFLO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CN=[N+]=[N-] ZINC000028769085 561960656 /nfs/dbraw/zinc/96/06/56/561960656.db2.gz YWPUXEZQYIFNID-KEVKATSASA-N 1 2 596.733 3.699 1 10 KHCFLO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CN=[N+]=[N-] ZINC000028769085 561960654 /nfs/dbraw/zinc/96/06/54/561960654.db2.gz YWPUXEZQYIFNID-KEVKATSASA-N 1 2 596.733 3.699 1 10 KHCFLO COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2[nH]cc[nH+]2)c2ccc(OC(F)(F)F)cc2)[C@@H]1O ZINC000029393793 562018023 /nfs/dbraw/zinc/01/80/23/562018023.db2.gz PHEFOCMZYVJEDK-FUPPJEDESA-N 1 2 508.497 3.769 1 10 KHCFLO COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2[nH]cc[nH+]2)c2ccc(OC(F)(F)F)cc2)[C@H]1O ZINC000029402690 562020008 /nfs/dbraw/zinc/02/00/08/562020008.db2.gz PHEFOCMZYVJEDK-XJUOHMSHSA-N 1 2 508.497 3.769 1 10 KHCFLO CC(C)CNC(=O)[C@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029566211 562034449 /nfs/dbraw/zinc/03/44/49/562034449.db2.gz KZMPTUHLGLXWJS-QTFZJSDKSA-N 1 2 739.919 3.593 1 10 KHCFLO CC(C)CNC(=O)[C@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029566211 562034447 /nfs/dbraw/zinc/03/44/47/562034447.db2.gz KZMPTUHLGLXWJS-QTFZJSDKSA-N 1 2 739.919 3.593 1 10 KHCFLO CN(CC[NH+]1CCOCC1)c1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000035242414 562044872 /nfs/dbraw/zinc/04/48/72/562044872.db2.gz ZPMSULYMUZFBSB-UHFFFAOYSA-N 1 2 512.916 3.698 1 10 KHCFLO CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2cc[nH+]c2)nc1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000040848793 562080518 /nfs/dbraw/zinc/08/05/18/562080518.db2.gz QMJAGCXJSKAVFK-DHUJRADRSA-N 1 2 501.511 3.957 1 10 KHCFLO CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2cc[nH+]c2)nc1C[S@](=O)c1ccc(F)c(F)c1 ZINC000040848795 562080569 /nfs/dbraw/zinc/08/05/69/562080569.db2.gz QMJAGCXJSKAVFK-PGUFJCEWSA-N 1 2 501.511 3.957 1 10 KHCFLO CC[C@@]1(C(=O)NCC[NH+]2CCOCC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCC1 ZINC000042802964 562087993 /nfs/dbraw/zinc/08/79/93/562087993.db2.gz PLDOKYJHHKJTAU-JGCGQSQUSA-N 1 2 556.663 3.697 1 10 KHCFLO O=C(NCCC[NH+]1CCOCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000045497824 562662766 /nfs/dbraw/zinc/66/27/66/562662766.db2.gz VATSPSJJUGTJHM-UHFFFAOYSA-N 1 2 522.627 3.562 1 10 KHCFLO O=C(NCCOCCOCCNc1nc(Nc2ccccc2)nc(NCCc2ccc(O)c(O)c2)[nH+]1)c1ccccc1 ZINC000058592262 562700580 /nfs/dbraw/zinc/70/05/80/562700580.db2.gz WPSWBMPJSFLERA-UHFFFAOYSA-N 1 2 573.654 3.556 1 10 KHCFLO Cc1c(C(=O)NCC[NH+]2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064527670 562707126 /nfs/dbraw/zinc/70/71/26/562707126.db2.gz BENZXTSWVQQPGG-UHFFFAOYSA-N 1 2 544.677 3.829 1 10 KHCFLO Cc1cc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)N5CC[NH+](CCO)CC5)cccc34)cc2)no1 ZINC000073258588 562737107 /nfs/dbraw/zinc/73/71/07/562737107.db2.gz VCOJUZCFHIIFDT-UHFFFAOYSA-N 1 2 586.674 3.979 1 10 KHCFLO COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]2(c3cc[nH+]c(N)c3)CC[C@H](O)[C@@H]2Cc2ccc[nH]2)ccc1O ZINC000085625657 291813697 /nfs/dbraw/zinc/81/36/97/291813697.db2.gz DNCOIVIJZNDOSF-KNHVYNJDSA-N 1 2 644.745 3.975 1 10 biogenic,in-vitro KHCFLO CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c(O)c(C[NH+]5CCN(CCC[NH+](C)C)CC5)c4)c(=O)oc3c2C)OC1(C)C ZINC000095539431 562755043 /nfs/dbraw/zinc/75/50/43/562755043.db2.gz LSIHXVFKOUQSCI-DTQKBJJSSA-N 1 2 795.931 3.696 1 10 KHCFLO CC(C)CNC(=O)[C@@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095561260 562763336 /nfs/dbraw/zinc/76/33/36/562763336.db2.gz KZMPTUHLGLXWJS-HQAVLPSESA-N 1 2 739.919 3.593 1 10 KHCFLO CC(C)CNC(=O)[C@@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095561260 562763335 /nfs/dbraw/zinc/76/33/35/562763335.db2.gz KZMPTUHLGLXWJS-HQAVLPSESA-N 1 2 739.919 3.593 1 10 KHCFLO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095570434 562768199 /nfs/dbraw/zinc/76/81/99/562768199.db2.gz ZBLCOVKAEUNWGN-BVXAZASISA-N 1 2 573.738 3.868 1 10 KHCFLO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095570434 562768198 /nfs/dbraw/zinc/76/81/98/562768198.db2.gz ZBLCOVKAEUNWGN-BVXAZASISA-N 1 2 573.738 3.868 1 10 KHCFLO Cc1c([C@H]([NH3+])C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000095575453 562770337 /nfs/dbraw/zinc/77/03/37/562770337.db2.gz BNUXJVKPXAHDQQ-QHCPKHFHSA-N 1 2 519.551 3.527 1 10 KHCFLO Cc1c([C@@H]([NH3+])C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000095575454 562770315 /nfs/dbraw/zinc/77/03/15/562770315.db2.gz BNUXJVKPXAHDQQ-HSZRJFAPSA-N 1 2 519.551 3.527 1 10 KHCFLO Cc1c([C@H]([NH3+])C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000095577224 562770870 /nfs/dbraw/zinc/77/08/70/562770870.db2.gz YRSFZBIUZKHZSQ-QHCPKHFHSA-N 1 2 519.551 3.527 1 10 KHCFLO Cc1c([C@@H]([NH3+])C(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000095577225 562770894 /nfs/dbraw/zinc/77/08/94/562770894.db2.gz YRSFZBIUZKHZSQ-HSZRJFAPSA-N 1 2 519.551 3.527 1 10 KHCFLO O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000095585517 562773632 /nfs/dbraw/zinc/77/36/32/562773632.db2.gz XSFZXSBAWDVWIA-UHFFFAOYSA-N 1 2 504.469 3.522 1 10 KHCFLO CCOC(=O)c1cc2cc(OC)c(=O)c(Cn3cc[nH+]c3)c-2[nH]c1C[S@](=O)c1ccc(F)c(F)c1 ZINC000103268080 562822619 /nfs/dbraw/zinc/82/26/19/562822619.db2.gz BBDPCJPMLXRWAR-PGUFJCEWSA-N 1 2 501.511 3.957 1 10 KHCFLO CCOC(=O)c1cc2cc(OC)c(=O)c(Cn3cc[nH+]c3)c-2[nH]c1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000103268082 562822621 /nfs/dbraw/zinc/82/26/21/562822621.db2.gz BBDPCJPMLXRWAR-DHUJRADRSA-N 1 2 501.511 3.957 1 10 KHCFLO CC(C)Oc1ccc(N2CC[NH+](Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 ZINC000169334433 562859492 /nfs/dbraw/zinc/85/94/92/562859492.db2.gz FRVHVGYVXORZDP-UHFFFAOYSA-N 1 2 521.534 3.655 1 10 KHCFLO Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CC[NH+]5CCOCC5)c5cccc(F)c5)nc(N)n4)c3c2)cn1 ZINC000169700769 562867735 /nfs/dbraw/zinc/86/77/35/562867735.db2.gz OKDIHHJYDMOVNN-UHFFFAOYSA-N 1 2 513.581 3.612 1 10 KHCFLO COc1ccc(N2CC[NH+](CC(=O)N3CCN(c4nnc(-c5ccccc5)c(-c5ccccc5)n4)CC3)CC2)cc1 ZINC000200021313 562873294 /nfs/dbraw/zinc/87/32/94/562873294.db2.gz VPGTZPMVDPYMFG-UHFFFAOYSA-N 1 2 549.679 3.685 1 10 KHCFLO COc1ccc(-c2nnc(N3CCN(C(=O)C[NH+]4CCN(c5ccc(OC)cc5)CC4)CC3)nc2-c2ccc(OC)cc2)cc1 ZINC000200026718 562873278 /nfs/dbraw/zinc/87/32/78/562873278.db2.gz AVFSPFLOCZOTLX-UHFFFAOYSA-N 1 2 609.731 3.702 1 10 KHCFLO CCO[N-][N+](=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000377812487 562896044 /nfs/dbraw/zinc/89/60/44/562896044.db2.gz DFCKUSPDYTUYOX-OZXSUGGESA-N 1 2 578.477 3.809 1 10 KHCFLO O=C1c2ccccc2-c2c1c1ccc(I)cc1c(=O)n2CCC[NH+]1CCOCC1 ZINC000473170730 562903177 /nfs/dbraw/zinc/90/31/77/562903177.db2.gz RCEKEYLNSYDURB-UHFFFAOYSA-N 1 2 500.336 3.540 1 10 KHCFLO COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCC[NH+]3CCOCC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653823866 562914328 /nfs/dbraw/zinc/91/43/28/562914328.db2.gz VNRSMMLCTRLZMF-UHFFFAOYSA-N 1 2 512.562 3.930 1 10 KHCFLO CN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCOCC5)n(C)c4)n(C)c3)cn2)cc1 ZINC000653842146 562914951 /nfs/dbraw/zinc/91/49/51/562914951.db2.gz RQNDAOUESFJLAH-WEVVVXLNSA-N 1 2 624.746 3.562 1 10 KHCFLO COc1cc2c(cc1OC(=O)c1ccccc1)c1c(n(CCC[NH+]3CCOCC3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000653882304 562916812 /nfs/dbraw/zinc/91/68/12/562916812.db2.gz KCWYIKUKMWKZJU-UHFFFAOYSA-N 1 2 568.582 3.892 1 10 KHCFLO COc1cc2c3c(n(CCC[NH+]4CCOCC4)c(=O)c2cc1OC(=O)c1ccccc1)-c1cc2c(cc1C3=O)OCO2 ZINC000653907572 562917623 /nfs/dbraw/zinc/91/76/23/562917623.db2.gz DSCSEBVTTWCXFF-UHFFFAOYSA-N 1 2 568.582 3.892 1 10 KHCFLO NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000038146273 562065187 /nfs/dbraw/zinc/06/51/87/562065187.db2.gz BGGBJQXTWQAOKI-VWLOTQADSA-N 1 2 538.608 3.745 3 10 KHCFLO NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000038146274 562065183 /nfs/dbraw/zinc/06/51/83/562065183.db2.gz BGGBJQXTWQAOKI-RUZDIDTESA-N 1 2 538.608 3.745 3 10 KHCFLO