smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000012779246 195123301 /nfs/dbraw/zinc/12/33/01/195123301.db2.gz KKLSEVFFACANEF-AQTBWJFISA-N 1 1 487.651 1.974 50 10 JDCAMO COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000008915460 523271911 /nfs/dbraw/zinc/27/19/11/523271911.db2.gz YGOOFNSBVWGKTP-PEZBUJJGSA-N 1 1 459.597 1.684 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)Cn3cnc4c(nc5n4CCCCC5)c3=O)CC2)cc1 ZINC000021871342 524423918 /nfs/dbraw/zinc/42/39/18/524423918.db2.gz OYZFXHAQUOONEW-UHFFFAOYSA-N 1 1 479.585 1.266 50 10 JDCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)N3CCOCC3)CC2)cc1 ZINC000009611884 555444060 /nfs/dbraw/zinc/44/40/60/555444060.db2.gz OZNSYTYQUULKTC-AVRDEDQJSA-N 1 1 472.611 1.984 50 10 JDCAMO CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020103127 555635569 /nfs/dbraw/zinc/63/55/69/555635569.db2.gz PFHBLEJKTORJMO-SSZFMOIBSA-N 1 1 459.597 1.338 50 10 JDCAMO CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000024081173 556120193 /nfs/dbraw/zinc/12/01/93/556120193.db2.gz PFHBLEJKTORJMO-DTQAZKPQSA-N 1 1 459.597 1.338 50 10 JDCAMO CCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000024081175 556120326 /nfs/dbraw/zinc/12/03/26/556120326.db2.gz AGQNCJZWKKOIEZ-SAPNQHFASA-N 1 1 473.624 1.728 50 10 JDCAMO COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000019706616 556360710 /nfs/dbraw/zinc/36/07/10/556360710.db2.gz QMQSJTHHXCUVDL-ICFOKQHNSA-N 1 1 489.623 1.047 50 10 JDCAMO CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000019707206 556361081 /nfs/dbraw/zinc/36/10/81/556361081.db2.gz RERLGJYEZAJSQL-LGMDPLHJSA-N 1 1 473.624 1.666 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)Cn3c(=O)c4cccnc4[nH]c3=S)CC2)cc1 ZINC000008661751 569592695 /nfs/dbraw/zinc/59/26/95/569592695.db2.gz LZGZKHQKRNCZBM-UHFFFAOYSA-N 1 1 454.556 1.401 50 10 JDCAMO CCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033342561 521698155 /nfs/dbraw/zinc/69/81/55/521698155.db2.gz HKBVNLKYUJSPSQ-GHRIWEEISA-N 1 1 473.624 1.728 50 10 JDCAMO Cc1ccc2nc(N3CC[NH+](CCO)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 ZINC000020100112 526253496 /nfs/dbraw/zinc/25/34/96/526253496.db2.gz JBNHLEUHXRHCQH-PDGQHHTCSA-N 1 1 487.651 1.974 50 10 JDCAMO COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1OC ZINC000008819402 554704769 /nfs/dbraw/zinc/70/47/69/554704769.db2.gz ZKXDBXVSKCVCML-AQTBWJFISA-N 1 1 465.597 1.744 50 10 JDCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000013427400 555400280 /nfs/dbraw/zinc/40/02/80/555400280.db2.gz IYDDHRIMUURVAT-SSZFMOIBSA-N 1 1 459.597 1.968 50 10 JDCAMO CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020082741 555631016 /nfs/dbraw/zinc/63/10/16/555631016.db2.gz HKBVNLKYUJSPSQ-LGMDPLHJSA-N 1 1 473.624 1.728 50 10 JDCAMO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000019363210 556345405 /nfs/dbraw/zinc/34/54/05/556345405.db2.gz ZJTGPMQFTPEPJV-PNDHZVEESA-N 1 1 494.573 1.870 50 10 biogenic JDCAMO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019363210 556345407 /nfs/dbraw/zinc/34/54/07/556345407.db2.gz ZJTGPMQFTPEPJV-PNDHZVEESA-N 1 1 494.573 1.870 50 10 biogenic JDCAMO CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000019706822 556361035 /nfs/dbraw/zinc/36/10/35/556361035.db2.gz GYSFGYBUUFEFFR-SSZFMOIBSA-N 1 1 459.597 1.418 50 10 JDCAMO COc1ccc(N2C[C@@H](NC(=O)NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)CC2=O)cc1 ZINC000056925360 569592481 /nfs/dbraw/zinc/59/24/81/569592481.db2.gz COCRBWOUOOPEJT-IBGZPJMESA-N 1 1 467.570 1.931 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 ZINC000056925372 569592503 /nfs/dbraw/zinc/59/25/03/569592503.db2.gz LOHIOEHGHAZPAT-IBGZPJMESA-N 1 1 495.580 1.693 50 10 JDCAMO CCCCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C(=O)NC1=S ZINC000100755803 569768983 /nfs/dbraw/zinc/76/89/83/569768983.db2.gz XPHVDJOWXHRHGU-IPJDOKCGSA-N 1 1 460.556 1.470 50 10 biogenic JDCAMO CCCCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C(=O)NC1=S ZINC000100755803 569768985 /nfs/dbraw/zinc/76/89/85/569768985.db2.gz XPHVDJOWXHRHGU-IPJDOKCGSA-N 1 1 460.556 1.470 50 10 biogenic JDCAMO CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CC[NH+](CCO)CC2)c1=O ZINC000045336750 520256526 /nfs/dbraw/zinc/25/65/26/520256526.db2.gz MNLNAGRCHNMKKJ-UHFFFAOYSA-N 1 1 468.558 1.403 50 10 in-vitro JDCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1 ZINC000001188158 523929159 /nfs/dbraw/zinc/92/91/59/523929159.db2.gz CFAAUHQWKIDXQI-SUCHYCSPSA-N 1 1 471.608 1.827 50 10 JDCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)CC1 ZINC000001188154 523929942 /nfs/dbraw/zinc/92/99/42/523929942.db2.gz CFAAUHQWKIDXQI-WIZMWCRPSA-N 1 1 471.608 1.827 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3nn(-c4ccc(Cl)cc4)c(=O)n(C)c3=O)CC2)cc1 ZINC000064966857 524423530 /nfs/dbraw/zinc/42/35/30/524423530.db2.gz HRSWFAFSWVYDGB-UHFFFAOYSA-N 1 1 498.971 1.145 50 10 JDCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)N3CCOCC3)CC2)cc1 ZINC000009611887 555444038 /nfs/dbraw/zinc/44/40/38/555444038.db2.gz OZNSYTYQUULKTC-XMSQKQJNSA-N 1 1 472.611 1.984 50 10 JDCAMO CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000019898830 555534335 /nfs/dbraw/zinc/53/43/35/555534335.db2.gz DITRCBFNRIQFAG-ICFOKQHNSA-N 1 1 473.624 1.810 50 10 JDCAMO Cc1ccc2nc(N3CC[NH+](CCO)CC3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000020100492 555633440 /nfs/dbraw/zinc/63/34/40/555633440.db2.gz UOFQVDNWNXRPCP-ATVHPVEESA-N 1 1 473.624 1.727 50 10 JDCAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC(=S)N1C1CCCC1 ZINC000020135082 555659659 /nfs/dbraw/zinc/65/96/59/555659659.db2.gz SUDXXRWXVMOVDO-SDXDJHTJSA-N 1 1 485.635 1.953 50 10 JDCAMO CN(CCCC(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000020347426 555779578 /nfs/dbraw/zinc/77/95/78/555779578.db2.gz YCPRDNHEWSPCAZ-UHFFFAOYSA-N 1 1 469.563 1.637 50 10 JDCAMO COc1cc(/C=C2/SC(=S)N(CC(=O)NCCC[NH+]3CCOCC3)C2=O)cc(OC)c1OC ZINC000019791701 556370646 /nfs/dbraw/zinc/37/06/46/556370646.db2.gz HIXGGUUAGAAGFF-QGOAFFKASA-N 1 1 495.623 1.752 50 10 JDCAMO CCNc1nc2nnc(SCC(=O)N3CC[NH+](CCc4ccccc4)CC3)n2c(NCC)n1 ZINC000032933185 556548471 /nfs/dbraw/zinc/54/84/71/556548471.db2.gz SDQDSMCWWGTXCG-UHFFFAOYSA-N 1 1 469.619 1.862 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1 ZINC000058013066 195362103 /nfs/dbraw/zinc/36/21/03/195362103.db2.gz MSDBTLFTGOWPSR-UHFFFAOYSA-N 1 1 452.602 1.364 50 10 JDCAMO O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC(=S)N1C1CCCC1 ZINC000033363269 526944242 /nfs/dbraw/zinc/94/42/42/526944242.db2.gz SUDXXRWXVMOVDO-OBGWFSINSA-N 1 1 485.635 1.953 50 10 JDCAMO COCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002678594 554280947 /nfs/dbraw/zinc/28/09/47/554280947.db2.gz SJHWXHPOBCDURK-DTQAZKPQSA-N 1 1 459.597 1.602 50 10 JDCAMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1 ZINC000009407000 555168067 /nfs/dbraw/zinc/16/80/67/555168067.db2.gz RTHNCORARMKINY-UHFFFAOYSA-N 1 1 460.556 1.517 50 10 JDCAMO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020057980 555621614 /nfs/dbraw/zinc/62/16/14/555621614.db2.gz AQBKPVZAVRBXGD-YIQZXQSLSA-N 1 1 473.624 1.809 50 10 JDCAMO CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020080452 555629529 /nfs/dbraw/zinc/62/95/29/555629529.db2.gz ZXXPVPNBTBPGDZ-PEZBUJJGSA-N 1 1 459.597 1.420 50 10 JDCAMO COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC[NH+](CCO)CC3)CC2)cc1 ZINC000020109648 555645504 /nfs/dbraw/zinc/64/55/04/555645504.db2.gz ARKHTUJSBICZDI-UHFFFAOYSA-N 1 1 469.542 1.680 50 10 JDCAMO COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019789736 556370060 /nfs/dbraw/zinc/37/00/60/556370060.db2.gz QBYZNOPQCZKGJK-OBGWFSINSA-N 1 1 477.608 1.903 50 10 JDCAMO Cc1ccc2nc(N3CC[NH+](CCO)CC3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000033923601 569637721 /nfs/dbraw/zinc/63/77/21/569637721.db2.gz UOFQVDNWNXRPCP-SFQUDFHCSA-N 1 1 473.624 1.727 50 10 JDCAMO COc1ccc(N2CCN(c3nc(-c4cnc(N5CC[NH+](C)CC5)nc4C)cc(=O)[nH]3)CC2)cc1 ZINC000036235703 569757640 /nfs/dbraw/zinc/75/76/40/569757640.db2.gz MOZYWCDTVNTQQF-UHFFFAOYSA-N 1 1 476.585 1.622 50 10 JDCAMO CCCCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C(=O)NC1=S ZINC000100755802 569768963 /nfs/dbraw/zinc/76/89/63/569768963.db2.gz XPHVDJOWXHRHGU-YVGNARHYSA-N 1 1 460.556 1.470 50 10 biogenic JDCAMO CCCCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C(=O)NC1=S ZINC000100755802 569768964 /nfs/dbraw/zinc/76/89/64/569768964.db2.gz XPHVDJOWXHRHGU-YVGNARHYSA-N 1 1 460.556 1.470 50 10 biogenic JDCAMO CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020103358 521510121 /nfs/dbraw/zinc/51/01/21/521510121.db2.gz GCIINRLEGGGBJJ-VBKFSLOCSA-N 1 1 459.597 1.338 50 10 JDCAMO COc1cc(/C=C2\SC(=S)N(CC(=O)NCCC[NH+]3CCOCC3)C2=O)cc(OC)c1OC ZINC000033414089 521975088 /nfs/dbraw/zinc/97/50/88/521975088.db2.gz HIXGGUUAGAAGFF-AQTBWJFISA-N 1 1 495.623 1.752 50 10 JDCAMO COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002369044 554169426 /nfs/dbraw/zinc/16/94/26/554169426.db2.gz WGPOWVQUTAOCNP-VBKFSLOCSA-N 1 1 459.597 1.602 50 10 JDCAMO COCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002507417 554230916 /nfs/dbraw/zinc/23/09/16/554230916.db2.gz MJTBKMWNFWOLEG-LGMDPLHJSA-N 1 1 473.624 1.992 50 10 JDCAMO COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CC[NH+](C)CC5)nn43)CC2)cc1 ZINC000009118897 554908992 /nfs/dbraw/zinc/90/89/92/554908992.db2.gz BUHKPOOWUWQGJU-UHFFFAOYSA-N 1 1 464.574 1.166 50 10 JDCAMO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020057979 555621569 /nfs/dbraw/zinc/62/15/69/555621569.db2.gz AQBKPVZAVRBXGD-ARSNJYAISA-N 1 1 473.624 1.809 50 10 JDCAMO O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC(=S)N1Cc1ccco1 ZINC000027016758 556268825 /nfs/dbraw/zinc/26/88/25/556268825.db2.gz YPJICRNXFIFDSQ-NBVRZTHBSA-N 1 1 497.602 1.803 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3)CC2)cc1 ZINC000056946410 569593068 /nfs/dbraw/zinc/59/30/68/569593068.db2.gz MSLLWWJJLDIFOX-IBGZPJMESA-N 1 1 497.596 1.939 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3)CC2)cc1 ZINC000056946409 569593070 /nfs/dbraw/zinc/59/30/70/569593070.db2.gz MSLLWWJJLDIFOX-LJQANCHMSA-N 1 1 497.596 1.939 50 10 JDCAMO CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033342562 521515102 /nfs/dbraw/zinc/51/51/02/521515102.db2.gz GCIINRLEGGGBJJ-FOWTUZBSSA-N 1 1 459.597 1.338 50 10 JDCAMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1 ZINC000002209798 554094403 /nfs/dbraw/zinc/09/44/03/554094403.db2.gz WOLWGNMJDXDABB-UHFFFAOYSA-N 1 1 460.556 1.631 50 10 JDCAMO COCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002388409 554178584 /nfs/dbraw/zinc/17/85/84/554178584.db2.gz GYUKUNQKLPYEDF-VKAVYKQESA-N 1 1 473.624 1.992 50 10 JDCAMO O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCC[NH+]1CCOCC1 ZINC000008766166 554666682 /nfs/dbraw/zinc/66/66/82/554666682.db2.gz YKLYMGBXQJPSJA-AQTBWJFISA-N 1 1 463.581 1.845 50 10 JDCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCN2CCOCC2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022999047 555999240 /nfs/dbraw/zinc/99/92/40/555999240.db2.gz IPPSBFWIDKEVHU-VWLOTQADSA-N 1 1 479.625 1.417 50 10 JDCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCN2CCOCC2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022999047 555999245 /nfs/dbraw/zinc/99/92/45/555999245.db2.gz IPPSBFWIDKEVHU-VWLOTQADSA-N 1 1 479.625 1.417 50 10 JDCAMO C[N@@H+](CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Cc1ccc(N2CCOCC2)cc1 ZINC000012533898 556005818 /nfs/dbraw/zinc/00/58/18/556005818.db2.gz VNXBLYMNVYKRGH-UHFFFAOYSA-N 1 1 483.588 1.877 50 10 JDCAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC(=S)N1Cc1ccco1 ZINC000019707565 556360970 /nfs/dbraw/zinc/36/09/70/556360970.db2.gz YPJICRNXFIFDSQ-JXAWBTAJSA-N 1 1 497.602 1.803 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)N[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 ZINC000056925371 569592492 /nfs/dbraw/zinc/59/24/92/569592492.db2.gz LOHIOEHGHAZPAT-LJQANCHMSA-N 1 1 495.580 1.693 50 10 JDCAMO Cc1cc(C(=O)C[N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012609816 195053905 /nfs/dbraw/zinc/05/39/05/195053905.db2.gz HKCOTHVUJHUIBD-IBGZPJMESA-N 1 1 488.610 1.495 50 10 JDCAMO Cc1cc(C(=O)C[N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012609816 195053908 /nfs/dbraw/zinc/05/39/08/195053908.db2.gz HKCOTHVUJHUIBD-IBGZPJMESA-N 1 1 488.610 1.495 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)Cn3ncc4c5ccccc5[nH]c4c3=O)CC2)cc1 ZINC000057996211 195361645 /nfs/dbraw/zinc/36/16/45/195361645.db2.gz UHXPRVVEMDWQDG-UHFFFAOYSA-N 1 1 460.538 1.825 50 10 JDCAMO CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000035074011 523946515 /nfs/dbraw/zinc/94/65/15/523946515.db2.gz AQBKPVZAVRBXGD-JEFCNZTNSA-N 1 1 473.624 1.809 50 10 JDCAMO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000002145597 554066426 /nfs/dbraw/zinc/06/64/26/554066426.db2.gz ZJTGPMQFTPEPJV-RLGUWMIQSA-N 1 1 494.573 1.870 50 10 JDCAMO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002145597 554066428 /nfs/dbraw/zinc/06/64/28/554066428.db2.gz ZJTGPMQFTPEPJV-RLGUWMIQSA-N 1 1 494.573 1.870 50 10 JDCAMO COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002388417 554178552 /nfs/dbraw/zinc/17/85/52/554178552.db2.gz SJHWXHPOBCDURK-SSZFMOIBSA-N 1 1 459.597 1.602 50 10 JDCAMO COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000009435982 555207829 /nfs/dbraw/zinc/20/78/29/555207829.db2.gz QBYZNOPQCZKGJK-SDXDJHTJSA-N 1 1 477.608 1.903 50 10 JDCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)N3CCOCC3)CC2)cc1 ZINC000009611886 555444066 /nfs/dbraw/zinc/44/40/66/555444066.db2.gz OZNSYTYQUULKTC-PGRDOPGGSA-N 1 1 472.611 1.984 50 10 JDCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)N3CCOCC3)CC2)cc1 ZINC000009611885 555444105 /nfs/dbraw/zinc/44/41/05/555444105.db2.gz OZNSYTYQUULKTC-GCJKJVERSA-N 1 1 472.611 1.984 50 10 JDCAMO COCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020102991 555635250 /nfs/dbraw/zinc/63/52/50/555635250.db2.gz RQEFRJJBJOLRER-ICFOKQHNSA-N 1 1 489.623 1.676 50 10 JDCAMO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000019363580 556345358 /nfs/dbraw/zinc/34/53/58/556345358.db2.gz ZJTGPMQFTPEPJV-UWKDKTGGSA-N 1 1 494.573 1.870 50 10 biogenic JDCAMO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(Cc4ccccc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019363580 556345361 /nfs/dbraw/zinc/34/53/61/556345361.db2.gz ZJTGPMQFTPEPJV-UWKDKTGGSA-N 1 1 494.573 1.870 50 10 biogenic JDCAMO COc1ccc(N2C[C@H](NC(=O)NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)CC2=O)cc1 ZINC000056925359 569592478 /nfs/dbraw/zinc/59/24/78/569592478.db2.gz COCRBWOUOOPEJT-LJQANCHMSA-N 1 1 467.570 1.931 50 10 JDCAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000033925661 569637715 /nfs/dbraw/zinc/63/77/15/569637715.db2.gz MNRMRYXUVLVMEV-GHRIWEEISA-N 1 1 473.624 1.727 50 10 JDCAMO Cc1cc(C(=O)C[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012609813 195053803 /nfs/dbraw/zinc/05/38/03/195053803.db2.gz HKCOTHVUJHUIBD-LJQANCHMSA-N 1 1 488.610 1.495 50 10 JDCAMO Cc1cc(C(=O)C[N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012609813 195053805 /nfs/dbraw/zinc/05/38/05/195053805.db2.gz HKCOTHVUJHUIBD-LJQANCHMSA-N 1 1 488.610 1.495 50 10 JDCAMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1 ZINC000020902267 195241702 /nfs/dbraw/zinc/24/17/02/195241702.db2.gz VGWVWTCFISYKFH-UHFFFAOYSA-N 1 1 488.610 1.931 50 10 JDCAMO CCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000033363169 521698277 /nfs/dbraw/zinc/69/82/77/521698277.db2.gz ZXXPVPNBTBPGDZ-JQIJEIRASA-N 1 1 459.597 1.420 50 10 JDCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)CC1 ZINC000033247658 523928682 /nfs/dbraw/zinc/92/86/82/523928682.db2.gz CFAAUHQWKIDXQI-OVGFGYAMSA-N 1 1 471.608 1.827 50 10 JDCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1 ZINC000033247657 523930206 /nfs/dbraw/zinc/93/02/06/523930206.db2.gz CFAAUHQWKIDXQI-XOAFGZPJSA-N 1 1 471.608 1.827 50 10 JDCAMO COCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002678592 554280969 /nfs/dbraw/zinc/28/09/69/554280969.db2.gz GYUKUNQKLPYEDF-SAPNQHFASA-N 1 1 473.624 1.992 50 10 JDCAMO COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCC[NH+]3CCOCC3)c3ccco3)CC2)cc1 ZINC000009828963 555526847 /nfs/dbraw/zinc/52/68/47/555526847.db2.gz XMNZJOCIBAOBIY-HSZRJFAPSA-N 1 1 499.612 1.106 50 10 JDCAMO COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCC[NH+]3CCOCC3)c3ccco3)CC2)cc1 ZINC000009828962 555526915 /nfs/dbraw/zinc/52/69/15/555526915.db2.gz XMNZJOCIBAOBIY-QHCPKHFHSA-N 1 1 499.612 1.106 50 10 JDCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000020081301 555630282 /nfs/dbraw/zinc/63/02/82/555630282.db2.gz MNRMRYXUVLVMEV-LGMDPLHJSA-N 1 1 473.624 1.727 50 10 JDCAMO CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000020083710 555631281 /nfs/dbraw/zinc/63/12/81/555631281.db2.gz AGQNCJZWKKOIEZ-VKAVYKQESA-N 1 1 473.624 1.728 50 10 JDCAMO COc1ccc(N2CCN(C(=O)CSc3nn4c(nc5c(c4=O)C[N@H+](C)CC5)s3)CC2)cc1 ZINC000015414173 555905595 /nfs/dbraw/zinc/90/55/95/555905595.db2.gz LNLAKSHTUVBNCL-UHFFFAOYSA-N 1 1 486.623 1.588 50 10 JDCAMO COc1ccc(N2CCN(C(=O)CSc3nn4c(nc5c(c4=O)C[N@@H+](C)CC5)s3)CC2)cc1 ZINC000015414173 555905600 /nfs/dbraw/zinc/90/56/00/555905600.db2.gz LNLAKSHTUVBNCL-UHFFFAOYSA-N 1 1 486.623 1.588 50 10 JDCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3c(C)oc4ncnc(N5CCOCC5)c43)CC2)cc1 ZINC000015727719 555966724 /nfs/dbraw/zinc/96/67/24/555966724.db2.gz DUJKEYKMJVIHCV-UHFFFAOYSA-N 1 1 480.569 1.928 50 10 JDCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022999045 555999143 /nfs/dbraw/zinc/99/91/43/555999143.db2.gz IPPSBFWIDKEVHU-RUZDIDTESA-N 1 1 479.625 1.417 50 10 JDCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022999045 555999145 /nfs/dbraw/zinc/99/91/45/555999145.db2.gz IPPSBFWIDKEVHU-RUZDIDTESA-N 1 1 479.625 1.417 50 10 JDCAMO COc1ccc(N2CCN(C(=O)CN(C)CC(=O)N3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000024969297 556165673 /nfs/dbraw/zinc/16/56/73/556165673.db2.gz SXMNGURSMRMONI-UHFFFAOYSA-N 1 1 479.625 1.620 50 10 JDCAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000033918235 569637620 /nfs/dbraw/zinc/63/76/20/569637620.db2.gz KKLSEVFFACANEF-QGOAFFKASA-N 1 1 487.651 1.974 50 10 JDCAMO COCCN1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000034780401 569659196 /nfs/dbraw/zinc/65/91/96/569659196.db2.gz RQEFRJJBJOLRER-BMRADRMJSA-N 1 1 489.623 1.676 50 10 JDCAMO CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000035074010 569674248 /nfs/dbraw/zinc/67/42/48/569674248.db2.gz AQBKPVZAVRBXGD-PWVLXBNSSA-N 1 1 473.624 1.809 50 10 JDCAMO COc1ccc(N2CCN(C(=O)C[NH+]3CCC4(CC3)NC(c3ccccn3)=NO4)CC2)cc1 ZINC000067317439 569686780 /nfs/dbraw/zinc/68/67/80/569686780.db2.gz GNUDXPANRGZYSY-UHFFFAOYSA-N 1 1 450.543 1.513 50 10 JDCAMO