smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@H+](Cc3cc(OC)ccc3O)C2)cc1 ZINC000011933609 556376954 /nfs/dbraw/zinc/37/69/54/556376954.db2.gz QTHDLGHZWHGHEX-HXUWFJFHSA-N 1 0 446.547 4.927 50 10 IJCARO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1ccc(N(C)C)cc1 ZINC000037356548 556601861 /nfs/dbraw/zinc/60/18/61/556601861.db2.gz FEMPZRMHNOBNON-SFHVURJKSA-N 1 0 437.975 4.699 50 10 IJCARO COc1cccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@H](c5ccccc5)C4)c23)c1 ZINC000604418586 557250196 /nfs/dbraw/zinc/25/01/96/557250196.db2.gz AWULLEHXGNRKAI-VWLOTQADSA-N 1 0 443.499 4.952 50 10 IJCARO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000100423223 557260617 /nfs/dbraw/zinc/26/06/17/557260617.db2.gz XHMSXAYLDOIZNM-HKWRFOASSA-N 1 0 439.629 4.972 50 10 IJCARO COc1ccc(N2CC[NH+](CCn3c4ccccc4c4nc5ccccc5nc43)CC2)cc1 ZINC000054220063 568926986 /nfs/dbraw/zinc/92/69/86/568926986.db2.gz QODYYAQZIZWSGY-UHFFFAOYSA-N 1 0 437.547 4.569 50 10 IJCARO C[C@H]1CCCN(c2cc(NCC[NH+]3CCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641202 132324212 /nfs/dbraw/zinc/32/42/12/132324212.db2.gz YQNFBOAFCQPWRF-KRWDZBQOSA-N 1 0 430.552 4.783 50 10 IJCARO O=C(NC1CCCC1)c1ccc(OC2CC[NH+](Cc3ccccc3O)CC2)c(Cl)c1 ZINC000012578521 527511004 /nfs/dbraw/zinc/51/10/04/527511004.db2.gz JQQSWBQTCPVJAF-UHFFFAOYSA-N 1 0 428.960 4.761 50 10 IJCARO O=C(C1CC[NH+](Cc2ccccc2O)CC1)N(CCc1ccccc1)Cc1ccccc1 ZINC000004599806 556003938 /nfs/dbraw/zinc/00/39/38/556003938.db2.gz VOICOZXGZMWXBM-UHFFFAOYSA-N 1 0 428.576 4.876 50 10 IJCARO COc1cccc(-c2ccccc2NC(=O)C2CC[NH+](Cc3cc(OC)ccc3O)CC2)c1 ZINC000012000059 556385516 /nfs/dbraw/zinc/38/55/16/556385516.db2.gz CFSANIMPSXMYFH-UHFFFAOYSA-N 1 0 446.547 4.927 50 10 IJCARO COc1ccc(-n2c(CCC(=O)N[C@@H](C)C[NH+](C)C)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023333933 557347959 /nfs/dbraw/zinc/34/79/59/557347959.db2.gz PMMBSIHNWOAMKX-SFHVURJKSA-N 1 0 439.987 4.805 50 10 IJCARO COc1ccc(C[N@@H+]2CCc3ccc(NC(=O)CCc4ccccc4OC)cc3C2)c(O)c1 ZINC000012708173 562982975 /nfs/dbraw/zinc/98/29/75/562982975.db2.gz FNRAOLYQWHMYRT-UHFFFAOYSA-N 1 0 446.547 4.539 50 10 IJCARO CCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@H+](C)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729739 569125941 /nfs/dbraw/zinc/12/59/41/569125941.db2.gz HNBXDNQNJAZIOU-LAUBAEHRSA-N 1 0 432.992 4.801 50 10 biogenic IJCARO CN(C)c1ccc([C@@H](CNC(=O)c2cccc(Cl)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914509 569165976 /nfs/dbraw/zinc/16/59/76/569165976.db2.gz LTQXVIPHAYZDRC-RUZDIDTESA-N 1 0 433.983 4.935 50 10 IJCARO Cc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1C ZINC000017052552 569172028 /nfs/dbraw/zinc/17/20/28/569172028.db2.gz GTSZTLQIHMEWHX-MHZLTWQESA-N 1 0 427.592 4.899 50 10 IJCARO O=C(Nc1cccc(N2CCC([NH2+]C3CCOCC3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000012133697 527356470 /nfs/dbraw/zinc/35/64/70/527356470.db2.gz ZONWDKFSPOKNPN-UHFFFAOYSA-N 1 0 447.501 4.695 50 10 IJCARO Cc1cccc(N(C2CC[NH+](Cc3ccccc3O)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000034680510 555813477 /nfs/dbraw/zinc/81/34/77/555813477.db2.gz XCYACCWBGJMVEP-UHFFFAOYSA-N 1 0 436.577 4.561 50 10 IJCARO CCOc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)Nc3ccc(OC)c(Cl)c3)CC2)c1O ZINC000014879791 556453298 /nfs/dbraw/zinc/45/32/98/556453298.db2.gz YMWMUQVIJPUZQN-SFHVURJKSA-N 1 0 444.959 4.694 50 10 IJCARO CCOc1cc(Cl)c(Cl)c([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](CC)C4)c1O ZINC000015947406 556568322 /nfs/dbraw/zinc/56/83/22/556568322.db2.gz FHXYMAIAZMBWHY-KRWDZBQOSA-N 1 0 442.368 4.966 50 10 IJCARO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3O)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000169679051 568990353 /nfs/dbraw/zinc/99/03/53/568990353.db2.gz ZOVRWWPLUBEOTM-NOZRDPDXSA-N 1 0 438.612 4.757 50 10 IJCARO C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065297996 569131878 /nfs/dbraw/zinc/13/18/78/569131878.db2.gz FDYKZZGHTMXWHR-LJQANCHMSA-N 1 0 448.792 4.754 50 10 biogenic IJCARO CN1CCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)[NH+]3CCCCC3)ccc21 ZINC000013007702 569306441 /nfs/dbraw/zinc/30/64/41/569306441.db2.gz UXLVFOMFPHRELX-QFIPXVFZSA-N 1 0 431.502 4.655 50 10 IJCARO O=C(C1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1)N1CCCCCC1 ZINC000009256468 569516772 /nfs/dbraw/zinc/51/67/72/569516772.db2.gz YPFKUXCMQIIZNH-UHFFFAOYSA-N 1 0 445.401 4.923 50 10 IJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@@H+]3CCc4ccccc4C3)CC2)c1 ZINC000011787277 537001910 /nfs/dbraw/zinc/00/19/10/537001910.db2.gz YAKOFYSABDWONA-UHFFFAOYSA-N 1 0 441.575 4.975 50 10 IJCARO COc1cccc([C@H]2C[N@H+](Cc3ccccc3O)C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740288 555883324 /nfs/dbraw/zinc/88/33/24/555883324.db2.gz ZOVRWWPLUBEOTM-UKILVPOCSA-N 1 0 438.612 4.757 50 10 IJCARO Cc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1C ZINC000017052547 569172077 /nfs/dbraw/zinc/17/20/77/569172077.db2.gz GTSZTLQIHMEWHX-HHHXNRCGSA-N 1 0 427.592 4.899 50 10 IJCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000009193247 569510877 /nfs/dbraw/zinc/51/08/77/569510877.db2.gz KODLOXSWABVBCR-KZQOYIJHSA-N 1 0 449.639 4.517 50 10 IJCARO O=C(Nc1cccc(N2CCC([NH2+]Cc3ccon3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000012245508 527356510 /nfs/dbraw/zinc/35/65/10/527356510.db2.gz FWSMMEADHKSVHQ-UHFFFAOYSA-N 1 0 444.457 4.704 50 10 IJCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccccc2)cc1 ZINC000005157033 556661081 /nfs/dbraw/zinc/66/10/81/556661081.db2.gz JLTGEHTYNHUIRG-IEUSDUHPSA-N 1 0 435.612 4.840 50 10 IJCARO O=C(Nc1ccccn1)C1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000040155496 569493990 /nfs/dbraw/zinc/49/39/90/569493990.db2.gz QACMZEFPGWRMNB-UHFFFAOYSA-N 1 0 440.341 4.554 50 10 IJCARO Cc1ccc([C@H](c2cccc(O)c2O)[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000012979546 132341267 /nfs/dbraw/zinc/34/12/67/132341267.db2.gz GOFKSONFKKHIMI-JOCHJYFZSA-N 1 0 443.469 4.732 50 10 IJCARO CCNc1cc(N2CC[NH+](C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000008603423 535521937 /nfs/dbraw/zinc/52/19/37/535521937.db2.gz IPYYZAPYSMQELZ-UHFFFAOYSA-N 1 0 430.552 4.926 50 10 IJCARO COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@H+](Cc3c(O)cccc3OC)C2)cc1 ZINC000011842481 556365929 /nfs/dbraw/zinc/36/59/29/556365929.db2.gz MEUGRFIGRQJCDH-HXUWFJFHSA-N 1 0 446.547 4.927 50 10 IJCARO COc1ccccc1N1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000025765461 557225158 /nfs/dbraw/zinc/22/51/58/557225158.db2.gz STABTSZUZVKEQK-UHFFFAOYSA-N 1 0 427.342 4.639 50 10 IJCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@H]34)C[C@H]2C)cc1 ZINC000085889042 132225350 /nfs/dbraw/zinc/22/53/50/132225350.db2.gz GLLBRMNOAAYUEN-HOXSBREMSA-N 1 0 438.612 4.664 50 10 biogenic IJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]CCc3cccs3)CC2)c1 ZINC000011912906 524358363 /nfs/dbraw/zinc/35/83/63/524358363.db2.gz QQZDCWDYVWDTOZ-UHFFFAOYSA-N 1 0 435.593 4.810 50 10 IJCARO CCOc1ccc(C[N@H+](CCc2ccc3c(c2)OCO3)Cc2cc(OC)ccc2O)cc1 ZINC000000865273 555573463 /nfs/dbraw/zinc/57/34/63/555573463.db2.gz XRYPNEYSRQPUQL-UHFFFAOYSA-N 1 0 435.520 4.773 50 10 biogenic IJCARO CCN(CC)c1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000011790923 556355741 /nfs/dbraw/zinc/35/57/41/556355741.db2.gz VIJKKUMBEYOIJC-SANMLTNESA-N 1 0 433.640 4.884 50 10 IJCARO C[NH+]1CCN(c2ccc(CNC(=O)N3c4ccccc4Sc4ccccc43)cc2)CC1 ZINC000065363536 556835271 /nfs/dbraw/zinc/83/52/71/556835271.db2.gz YVAHCGLAAMIDBU-UHFFFAOYSA-N 1 0 430.577 4.951 50 10 IJCARO COc1ccc(N2N=C(c3ccccc3)C(=C(C)NC3CC(C)(C)[NH2+]C(C)(C)C3)C2=O)cc1 ZINC000019645059 556839599 /nfs/dbraw/zinc/83/95/99/556839599.db2.gz AGRWRGBFEBBDHP-NKFKGCMQSA-N 1 0 446.595 4.619 50 10 IJCARO CC[NH+]1CCN(Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2cccc(Cl)c2C)CC1 ZINC000019794033 563023102 /nfs/dbraw/zinc/02/31/02/563023102.db2.gz JZTYIIGPXIETQU-UHFFFAOYSA-N 1 0 441.959 4.798 50 10 IJCARO Cc1ccc([C@@H](c2cccc(O)c2O)[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000012979547 132341273 /nfs/dbraw/zinc/34/12/73/132341273.db2.gz GOFKSONFKKHIMI-QFIPXVFZSA-N 1 0 443.469 4.732 50 10 IJCARO COc1cc(NC(=O)CC[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)cc(OC)c1 ZINC000012595059 522656256 /nfs/dbraw/zinc/65/62/56/522656256.db2.gz XRMQLAZMHZQMNR-MRXNPFEDSA-N 1 0 432.948 4.694 50 10 IJCARO CSc1ccc2c(c1)[C@@H](N1CC[NH+](CCC3OCCO3)CC1)Cc1ccccc1S2 ZINC000022041197 526081333 /nfs/dbraw/zinc/08/13/33/526081333.db2.gz BJWPYCBMSGGWGZ-NRFANRHFSA-N 1 0 442.650 4.538 50 10 IJCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccccc2)cc1 ZINC000013139044 556485721 /nfs/dbraw/zinc/48/57/21/556485721.db2.gz JLTGEHTYNHUIRG-WYMJOSIYSA-N 1 0 435.612 4.840 50 10 IJCARO C[C@@H]1CCc2c(sc3ncnc(SC[C@H]4C[NH2+][C@@H](c5ccc(N(C)C)cc5)O4)c23)C1 ZINC000013095910 569309491 /nfs/dbraw/zinc/30/94/91/569309491.db2.gz YDTZBZHZMMCUGM-SOIKWTOOSA-N 1 0 440.638 4.661 50 10 IJCARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000020439412 569365739 /nfs/dbraw/zinc/36/57/39/569365739.db2.gz IFSFJGUUHNSKEH-AJPHYDNBSA-N 1 0 444.579 4.540 50 10 IJCARO CC(C)C[NH+](CCNc1ccc(N=Nc2c[nH]c(=O)[nH]c2=O)c2ccccc12)CC(C)C ZINC000071767013 556693885 /nfs/dbraw/zinc/69/38/85/556693885.db2.gz QLYIBNFNDZBQMO-ZQHSETAFSA-N 1 0 436.560 4.658 50 10 IJCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000009193246 569510885 /nfs/dbraw/zinc/51/08/85/569510885.db2.gz KODLOXSWABVBCR-ITHJLQSDSA-N 1 0 449.639 4.517 50 10 IJCARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(C)n(-c4ccc(OC)cc4)c3C)c(C)c2)CC1 ZINC000022007438 521699468 /nfs/dbraw/zinc/69/94/68/521699468.db2.gz CFMRBQAEHKJYKH-UHFFFAOYSA-N 1 0 446.595 4.805 50 10 IJCARO CCN(CC)c1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000011790922 556355803 /nfs/dbraw/zinc/35/58/03/556355803.db2.gz VIJKKUMBEYOIJC-AREMUKBSSA-N 1 0 433.640 4.884 50 10 IJCARO COc1ccc(N2CC[N@H+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]43)C[C@@H]2C)cc1 ZINC000061992856 556767194 /nfs/dbraw/zinc/76/71/94/556767194.db2.gz GLLBRMNOAAYUEN-JZBYRABOSA-N 1 0 438.612 4.664 50 10 biogenic IJCARO CCOc1ccc(C2=NC3(CC[NH+](CC)CC3)N[C@@H](c3cccc(OCC)c3O)C2)cc1 ZINC000065298390 569132017 /nfs/dbraw/zinc/13/20/17/569132017.db2.gz KUQMXYRAPWOZGB-HSZRJFAPSA-N 1 0 437.584 4.525 50 10 biogenic IJCARO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(CN3CC[NH+](CC)CC3)c21 ZINC000019794034 569329448 /nfs/dbraw/zinc/32/94/48/569329448.db2.gz IAWVZKMDNALFLH-UHFFFAOYSA-N 1 0 449.595 4.961 50 10 IJCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccccc2)cc1 ZINC000005157031 556661053 /nfs/dbraw/zinc/66/10/53/556661053.db2.gz JLTGEHTYNHUIRG-OIKPOIBNSA-N 1 0 435.612 4.840 50 10 IJCARO CCOc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000017315830 557056578 /nfs/dbraw/zinc/05/65/78/557056578.db2.gz AKLCFLCUDGABTQ-SANMLTNESA-N 1 0 443.591 4.681 50 10 IJCARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12 ZINC000020114427 563023757 /nfs/dbraw/zinc/02/37/57/563023757.db2.gz BWCDKTDJCZCDDK-FMIVXFBMSA-N 1 0 444.579 4.734 50 10 IJCARO CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298247 569132015 /nfs/dbraw/zinc/13/20/15/569132015.db2.gz SLVGMWATYBELDI-QHCPKHFHSA-N 1 0 437.584 4.524 50 10 biogenic IJCARO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2Cl)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914613 569166073 /nfs/dbraw/zinc/16/60/73/569166073.db2.gz JPQIZQXSTJWMJC-VWLOTQADSA-N 1 0 433.983 4.935 50 10 IJCARO CC[N@H+](CC(=O)NCc1ccc(F)cc1)Cc1c(O)ccc2cc(Br)ccc21 ZINC000002648061 569414422 /nfs/dbraw/zinc/41/44/22/569414422.db2.gz ADYVKTUBUNIMHB-UHFFFAOYSA-N 1 0 445.332 4.585 50 10 IJCARO CC1(C)CC(N2COc3ccc4c(oc5c4C(=O)c4ccccc4C5=O)c3C2)CC(C)(C)[NH2+]1 ZINC000009253675 569516247 /nfs/dbraw/zinc/51/62/47/569516247.db2.gz GKQSOZQPXIYPSC-UHFFFAOYSA-N 1 0 444.531 4.669 50 10 IJCARO COc1ccc(CC[N@H+](C)Cc2c(O)ccc3cc(Br)ccc32)cc1OC ZINC000013136109 556483683 /nfs/dbraw/zinc/48/36/83/556483683.db2.gz BHMVZMIQVFJZHL-UHFFFAOYSA-N 1 0 430.342 5.000 50 10 IJCARO COc1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000100712874 556655832 /nfs/dbraw/zinc/65/58/32/556655832.db2.gz RWGAQBRGPLFKRX-FPDKYURTSA-N 1 0 428.492 4.575 50 10 IJCARO COc1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000100712876 556655899 /nfs/dbraw/zinc/65/58/99/556655899.db2.gz RWGAQBRGPLFKRX-TXYDOONASA-N 1 0 428.492 4.575 50 10 IJCARO COc1ccc(N2CC[NH+](Cc3c(O)ccc4cc(Br)ccc43)CC2)cc1 ZINC000025392514 557207710 /nfs/dbraw/zinc/20/77/10/557207710.db2.gz IBRGVIRBOKGSSW-UHFFFAOYSA-N 1 0 427.342 4.639 50 10 IJCARO COc1ccccc1CC[NH2+][C@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000100712978 556655783 /nfs/dbraw/zinc/65/57/83/556655783.db2.gz UHCPVOKANKFBAQ-HEIIZWRGSA-N 1 0 428.492 4.575 50 10 IJCARO CCCC[NH+](CCCC)CCNc1ccc(N=Nc2c[nH]c(=O)[nH]c2=O)c2ccccc12 ZINC000071767014 556693929 /nfs/dbraw/zinc/69/39/29/556693929.db2.gz BESKSKWDCREGNA-ZQHSETAFSA-N 1 0 436.560 4.946 50 10 IJCARO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCC[NH2+]C1CCCCC1 ZINC000100163448 557245564 /nfs/dbraw/zinc/24/55/64/557245564.db2.gz LUYNGPPKPWOVKX-FBMGVBCBSA-N 1 0 425.602 4.585 50 10 IJCARO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(CN3CC[NH+](C)CC3)c21 ZINC000019794023 563023089 /nfs/dbraw/zinc/02/30/89/563023089.db2.gz PFRAMLWWDAUINJ-UHFFFAOYSA-N 1 0 435.568 4.571 50 10 IJCARO CN(C)c1ccc([C@H](CNC(=O)c2ccc(Cl)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914374 569166045 /nfs/dbraw/zinc/16/60/45/569166045.db2.gz LTPHMFNFOYMJMS-VWLOTQADSA-N 1 0 433.983 4.935 50 10 IJCARO CN(C)c1ccc([C@H](CNC(=O)CCc2ccccc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035560554 522247941 /nfs/dbraw/zinc/24/79/41/522247941.db2.gz HFEKWSQQAXVVHO-MHZLTWQESA-N 1 0 427.592 4.601 50 10 IJCARO COc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cccn1 ZINC000012297498 524086222 /nfs/dbraw/zinc/08/62/22/524086222.db2.gz SFDIBBSIRICWBQ-XMMPIXPASA-N 1 0 441.579 4.910 50 10 IJCARO COc1ccc(N2CCC([N@@H+]3CCC[C@H](CCC(=O)Nc4ccccc4F)C3)CC2)cc1 ZINC000039461137 556629188 /nfs/dbraw/zinc/62/91/88/556629188.db2.gz UMOMRCIRNYZQBB-HXUWFJFHSA-N 1 0 439.575 4.934 50 10 IJCARO COc1ccc(OC)c(-c2ccc(O)c(C[NH+]3CCN(C/C=C/c4ccccc4)CC3)c2)c1 ZINC000019810417 556918903 /nfs/dbraw/zinc/91/89/03/556918903.db2.gz CFGFFQDNTBXDKI-RMKNXTFCSA-N 1 0 444.575 4.907 50 10 IJCARO CCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000017307366 557053455 /nfs/dbraw/zinc/05/34/55/557053455.db2.gz VFYLPHNYEHKUJM-MHZLTWQESA-N 1 0 443.591 4.681 50 10 IJCARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1 ZINC000020108631 563023702 /nfs/dbraw/zinc/02/37/02/563023702.db2.gz MJIPCUCCHJCHRN-JXMROGBWSA-N 1 0 434.971 4.990 50 10 IJCARO C[C@@H]1CCc2c(sc3ncnc(SC[C@@H]4C[NH2+][C@@H](c5ccc(N(C)C)cc5)O4)c23)C1 ZINC000013095908 569309473 /nfs/dbraw/zinc/30/94/73/569309473.db2.gz YDTZBZHZMMCUGM-DAESXHAQSA-N 1 0 440.638 4.661 50 10 IJCARO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)cc1Cc1ccco1 ZINC000226761966 569429262 /nfs/dbraw/zinc/42/92/62/569429262.db2.gz KNFCVYDTUVWURJ-UHFFFAOYSA-N 1 0 443.503 4.960 50 10 IJCARO COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009137550 132306412 /nfs/dbraw/zinc/30/64/12/132306412.db2.gz IWCNFMPWPUCMOR-HSZRJFAPSA-N 1 0 442.003 4.688 50 10 IJCARO CCC[NH+]1CCN(c2cc(NCc3ccco3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009642005 534932330 /nfs/dbraw/zinc/93/23/30/534932330.db2.gz CWMDFOOJJLAJES-UHFFFAOYSA-N 1 0 442.519 4.776 50 10 IJCARO CC[NH+](CC)Cc1cc(C2N(C(C)=O)c3cccc4cccc(c43)N2C(C)=O)ccc1O ZINC000006511919 535599280 /nfs/dbraw/zinc/59/92/80/535599280.db2.gz MVBVFZLFLNPLHP-UHFFFAOYSA-N 1 0 431.536 4.805 50 10 IJCARO CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CC[NH+](Cc1cc(Cl)ccc1O)CC2 ZINC000012158372 520588461 /nfs/dbraw/zinc/58/84/61/520588461.db2.gz TWPNEQSMPPUWEF-RPWUZVMVSA-N 1 0 442.987 4.565 50 10 IJCARO O=C1C[C@@H](N2CCC([NH+]3CCCCC3)CC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712862 556655909 /nfs/dbraw/zinc/65/59/09/556655909.db2.gz XWRAOOZOAMXSOI-CSGLMTGXSA-N 1 0 445.567 4.684 50 10 IJCARO COc1ccc(O)c(C[N@H+](C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)c1 ZINC000011932672 556675963 /nfs/dbraw/zinc/67/59/63/556675963.db2.gz VAQHIDREUNSPAQ-SANMLTNESA-N 1 0 438.612 4.602 50 10 IJCARO COc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683537 555819059 /nfs/dbraw/zinc/81/90/59/555819059.db2.gz LNRYNOOYEVTRPT-UHFFFAOYSA-N 1 0 434.511 4.851 50 10 IJCARO Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683893 555819490 /nfs/dbraw/zinc/81/94/90/555819490.db2.gz WDRPSSKOTLMDES-UHFFFAOYSA-N 1 0 436.577 4.561 50 10 IJCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccccc2)cc1 ZINC000013139046 556485676 /nfs/dbraw/zinc/48/56/76/556485676.db2.gz JLTGEHTYNHUIRG-ZRJLEYOISA-N 1 0 435.612 4.840 50 10 IJCARO COc1cccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000100712906 556655990 /nfs/dbraw/zinc/65/59/90/556655990.db2.gz KMCTWWGKPPMAFH-FPDKYURTSA-N 1 0 428.492 4.575 50 10 IJCARO C[N@@H+](Cc1c([O-])c(Cl)cc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730350 569125924 /nfs/dbraw/zinc/12/59/24/569125924.db2.gz GKWHEQYDALZUCA-KSFYIVLOSA-N 1 0 445.003 4.727 50 10 biogenic IJCARO CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298408 569132034 /nfs/dbraw/zinc/13/20/34/569132034.db2.gz YTCADAVFPONXCL-HSZRJFAPSA-N 1 0 437.584 4.524 50 10 biogenic IJCARO COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009137554 132306454 /nfs/dbraw/zinc/30/64/54/132306454.db2.gz IWCNFMPWPUCMOR-QHCPKHFHSA-N 1 0 442.003 4.688 50 10 IJCARO C[C@@H]1CCCN(c2cc(NCC[NH+]3CCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641197 132324190 /nfs/dbraw/zinc/32/41/90/132324190.db2.gz YQNFBOAFCQPWRF-QGZVFWFLSA-N 1 0 430.552 4.783 50 10 IJCARO COc1cccc([C@H]2C[N@H+](Cc3ccccc3O)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740289 555883298 /nfs/dbraw/zinc/88/32/98/555883298.db2.gz ZOVRWWPLUBEOTM-ILBGXUMGSA-N 1 0 438.612 4.757 50 10 IJCARO C[C@@H]1CCc2c(sc3ncnc(SC[C@@H]4C[NH2+][C@H](c5ccc(N(C)C)cc5)O4)c23)C1 ZINC000034892454 555927340 /nfs/dbraw/zinc/92/73/40/555927340.db2.gz YDTZBZHZMMCUGM-FNXXIHLHSA-N 1 0 440.638 4.661 50 10 IJCARO COc1ccc(NC(=O)CCC2CC[NH+](Cc3cc(Cl)ccc3O)CC2)c(OC)c1 ZINC000011873435 556369963 /nfs/dbraw/zinc/36/99/63/556369963.db2.gz AGUWHWYLPAGHTM-UHFFFAOYSA-N 1 0 432.948 4.694 50 10 IJCARO COc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)Nc3ccc4sc(C)nc4c3)CC2)c1O ZINC000011911050 556374957 /nfs/dbraw/zinc/37/49/57/556374957.db2.gz OINWSMUZHHWJSC-GOSISDBHSA-N 1 0 437.565 4.560 50 10 IJCARO Cc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C(C)C)C4)c1O ZINC000015946344 556567423 /nfs/dbraw/zinc/56/74/23/556567423.db2.gz YXIKWJOXBCKNAB-QGZVFWFLSA-N 1 0 436.375 4.720 50 10 IJCARO COc1ccc(N2CC[N@H+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)C[C@@H]2C)cc1 ZINC000085907436 557271653 /nfs/dbraw/zinc/27/16/53/557271653.db2.gz KROIZQLPVOFDSY-DZQVUDGASA-N 1 0 438.612 4.520 50 10 biogenic IJCARO CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298406 569131996 /nfs/dbraw/zinc/13/19/96/569131996.db2.gz YTCADAVFPONXCL-QHCPKHFHSA-N 1 0 437.584 4.524 50 10 biogenic IJCARO COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@H+](Cc3cc(OC)ccc3O)C2)cc1 ZINC000011933610 556376932 /nfs/dbraw/zinc/37/69/32/556376932.db2.gz QTHDLGHZWHGHEX-FQEVSTJZSA-N 1 0 446.547 4.927 50 10 IJCARO CCOc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)Nc3ccc(OC)c(Cl)c3)CC2)c1O ZINC000014879790 556453162 /nfs/dbraw/zinc/45/31/62/556453162.db2.gz YMWMUQVIJPUZQN-GOSISDBHSA-N 1 0 444.959 4.694 50 10 IJCARO O=C(Nc1cccc(N2CCC([NH+]3CCSCC3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000015072295 556496714 /nfs/dbraw/zinc/49/67/14/556496714.db2.gz DJWRUNUIHIMQRT-UHFFFAOYSA-N 1 0 449.542 4.975 50 10 IJCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)C[C@H]2C)cc1 ZINC000061999403 556764008 /nfs/dbraw/zinc/76/40/08/556764008.db2.gz KROIZQLPVOFDSY-PDMVANRTSA-N 1 0 438.612 4.520 50 10 biogenic IJCARO CCn1c2ccccc2c2cc(C[NH+]3CCN(Cc4cc(OC)ccc4O)CC3)ccc21 ZINC000019841285 556929904 /nfs/dbraw/zinc/92/99/04/556929904.db2.gz KDSCIMDJGIBZJT-UHFFFAOYSA-N 1 0 429.564 4.846 50 10 IJCARO CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000017307364 557053496 /nfs/dbraw/zinc/05/34/96/557053496.db2.gz VFYLPHNYEHKUJM-HHHXNRCGSA-N 1 0 443.591 4.681 50 10 IJCARO C[C@@H]1CCc2c(sc3ncnc(SC[C@H]4C[NH2+][C@H](c5ccc(N(C)C)cc5)O4)c23)C1 ZINC000034892459 555927641 /nfs/dbraw/zinc/92/76/41/555927641.db2.gz YDTZBZHZMMCUGM-ZVGUJKQYSA-N 1 0 440.638 4.661 50 10 IJCARO CC(=O)c1ccc(N2CC[NH+](Cc3c(O)ccc4cc(Br)ccc43)CC2)cc1 ZINC000025765516 557225176 /nfs/dbraw/zinc/22/51/76/557225176.db2.gz GQIBUTSJCGMINX-UHFFFAOYSA-N 1 0 439.353 4.833 50 10 IJCARO CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cc(Br)ccc1O)N2 ZINC000065298089 569131873 /nfs/dbraw/zinc/13/18/73/569131873.db2.gz RGKXEYCJQYVAHQ-OAQYLSRUSA-N 1 0 442.401 4.799 50 10 biogenic IJCARO CN1CCCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)[NH+]3CCCC3)ccc21 ZINC000016915653 569165969 /nfs/dbraw/zinc/16/59/69/569165969.db2.gz UFMUPVCLOAHTNJ-QFIPXVFZSA-N 1 0 431.502 4.655 50 10 IJCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@H]34)C[C@@H]2C)cc1 ZINC000085889044 132225596 /nfs/dbraw/zinc/22/55/96/132225596.db2.gz GLLBRMNOAAYUEN-OONXPTISSA-N 1 0 438.612 4.664 50 10 biogenic IJCARO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1ccc(N(C)C)cc1 ZINC000037356547 556601877 /nfs/dbraw/zinc/60/18/77/556601877.db2.gz FEMPZRMHNOBNON-GOSISDBHSA-N 1 0 437.975 4.699 50 10 IJCARO C[C@H](C(=O)Nc1ccccc1-c1ccccc1)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000008723485 132292018 /nfs/dbraw/zinc/29/20/18/132292018.db2.gz SBWCQIGEJQWSSP-OAQYLSRUSA-N 1 0 429.564 4.649 50 10 IJCARO COc1cc(NC(=O)CC[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)cc(OC)c1 ZINC000012595055 522653371 /nfs/dbraw/zinc/65/33/71/522653371.db2.gz XRMQLAZMHZQMNR-INIZCTEOSA-N 1 0 432.948 4.694 50 10 IJCARO CCOc1cccc(C[N@@H+]2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1O ZINC000020909117 521340974 /nfs/dbraw/zinc/34/09/74/521340974.db2.gz XJKHKNPRUMUPLT-FQEVSTJZSA-N 1 0 438.597 4.591 50 10 IJCARO Cc1cccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000035560560 524342059 /nfs/dbraw/zinc/34/20/59/524342059.db2.gz SCHCOGRDQGBWTR-HHHXNRCGSA-N 1 0 427.592 4.519 50 10 IJCARO C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065297994 569131845 /nfs/dbraw/zinc/13/18/45/569131845.db2.gz FDYKZZGHTMXWHR-IBGZPJMESA-N 1 0 448.792 4.754 50 10 biogenic IJCARO O=C1c2ccccc2-c2onc3c2c1c(NCC[NH+]1CCCC1)cc3N1CCCCCC1 ZINC000009641499 569555712 /nfs/dbraw/zinc/55/57/12/569555712.db2.gz IVEFKQSZTYKRAR-UHFFFAOYSA-N 1 0 430.552 4.927 50 10 IJCARO COc1ccc(C[NH2+][C@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cccn1 ZINC000012297499 524091601 /nfs/dbraw/zinc/09/16/01/524091601.db2.gz SFDIBBSIRICWBQ-DEOSSOPVSA-N 1 0 441.579 4.910 50 10 IJCARO Cc1cccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000035560557 524342089 /nfs/dbraw/zinc/34/20/89/524342089.db2.gz SCHCOGRDQGBWTR-MHZLTWQESA-N 1 0 427.592 4.519 50 10 IJCARO COc1ccccc1C(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034683600 555819049 /nfs/dbraw/zinc/81/90/49/555819049.db2.gz DLRASFHTBJTNEM-UHFFFAOYSA-N 1 0 434.511 4.851 50 10 IJCARO COc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)Nc3ccc4sc(C)nc4c3)CC2)c1O ZINC000011911051 556375017 /nfs/dbraw/zinc/37/50/17/556375017.db2.gz OINWSMUZHHWJSC-SFHVURJKSA-N 1 0 437.565 4.560 50 10 IJCARO CCCCOCc1cc(C[NH+]2CCN(c3ccccc3OC)CC2)c(O)c2ncccc12 ZINC000009409336 132315923 /nfs/dbraw/zinc/31/59/23/132315923.db2.gz FRIMSIMTGSLLKS-UHFFFAOYSA-N 1 0 435.568 4.588 50 10 IJCARO CCOc1cccc(C[N@@H+]2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1O ZINC000020909114 521338395 /nfs/dbraw/zinc/33/83/95/521338395.db2.gz XJKHKNPRUMUPLT-HXUWFJFHSA-N 1 0 438.597 4.591 50 10 IJCARO CN(C)c1ccc([C@@H](CNC(=O)CCc2ccccc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035560550 522242202 /nfs/dbraw/zinc/24/22/02/522242202.db2.gz HFEKWSQQAXVVHO-HHHXNRCGSA-N 1 0 427.592 4.601 50 10 IJCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000013759639 556301750 /nfs/dbraw/zinc/30/17/50/556301750.db2.gz KODLOXSWABVBCR-KJYTXNCISA-N 1 0 449.639 4.517 50 10 IJCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000013759642 556301786 /nfs/dbraw/zinc/30/17/86/556301786.db2.gz KODLOXSWABVBCR-BIYCFNCWSA-N 1 0 449.639 4.517 50 10 IJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@@H](C)c3nccs3)CC2)c1 ZINC000014984080 556471920 /nfs/dbraw/zinc/47/19/20/556471920.db2.gz DVGBQGZXSWICJX-KRWDZBQOSA-N 1 0 436.581 4.724 50 10 IJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@H](C)c3nccs3)CC2)c1 ZINC000014984084 556471963 /nfs/dbraw/zinc/47/19/63/556471963.db2.gz DVGBQGZXSWICJX-QGZVFWFLSA-N 1 0 436.581 4.724 50 10 IJCARO Cc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C(C)C)C4)c1O ZINC000015946342 556567361 /nfs/dbraw/zinc/56/73/61/556567361.db2.gz YXIKWJOXBCKNAB-KRWDZBQOSA-N 1 0 436.375 4.720 50 10 IJCARO COc1cccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@@H](c5ccccc5)C4)c23)c1 ZINC000604418585 557250262 /nfs/dbraw/zinc/25/02/62/557250262.db2.gz AWULLEHXGNRKAI-RUZDIDTESA-N 1 0 443.499 4.952 50 10 IJCARO COc1cccc(C[N@@H+]2CCc3ccc(NC(=O)CCc4ccc(C)cc4)cc3C2)c1O ZINC000012594580 562982825 /nfs/dbraw/zinc/98/28/25/562982825.db2.gz WFUVBRGSIBCGRK-UHFFFAOYSA-N 1 0 430.548 4.839 50 10 IJCARO CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1cc(Br)ccc1O)N2 ZINC000065298087 569131894 /nfs/dbraw/zinc/13/18/94/569131894.db2.gz RGKXEYCJQYVAHQ-NRFANRHFSA-N 1 0 442.401 4.799 50 10 biogenic IJCARO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(F)c(F)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914273 569166129 /nfs/dbraw/zinc/16/61/29/569166129.db2.gz OWMBEWWWVDPZHL-RUZDIDTESA-N 1 0 435.518 4.560 50 10 IJCARO CC[NH+]1CCN(Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000019794027 569329378 /nfs/dbraw/zinc/32/93/78/569329378.db2.gz XYVSNMDDKQBYRV-UHFFFAOYSA-N 1 0 435.568 4.960 50 10 IJCARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000020439408 569365704 /nfs/dbraw/zinc/36/57/04/569365704.db2.gz IFSFJGUUHNSKEH-DZQSVEARSA-N 1 0 444.579 4.540 50 10 IJCARO O=C1c2ccccc2-c2onc3c2c1c(NCC[NH+]1CCCCC1)cc3N1CCCCC1 ZINC000009641311 132324361 /nfs/dbraw/zinc/32/43/61/132324361.db2.gz MIMHXQFTSKALAY-UHFFFAOYSA-N 1 0 430.552 4.927 50 10 IJCARO C[N@@H+](Cc1c([O-])ccc2cc(-c3ccccc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729527 568903915 /nfs/dbraw/zinc/90/39/15/568903915.db2.gz XJRWCBFHUSMFEC-XUZZJYLKSA-N 1 0 432.564 4.862 50 10 biogenic IJCARO CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298249 569132023 /nfs/dbraw/zinc/13/20/23/569132023.db2.gz SLVGMWATYBELDI-HSZRJFAPSA-N 1 0 437.584 4.524 50 10 biogenic IJCARO CCOc1ccc(C2=NC3(CC[NH+](CC)CC3)N[C@H](c3cccc(OCC)c3O)C2)cc1 ZINC000065298388 569132042 /nfs/dbraw/zinc/13/20/42/569132042.db2.gz KUQMXYRAPWOZGB-QHCPKHFHSA-N 1 0 437.584 4.525 50 10 biogenic IJCARO CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Cl)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914608 569166007 /nfs/dbraw/zinc/16/60/07/569166007.db2.gz JPQIZQXSTJWMJC-RUZDIDTESA-N 1 0 433.983 4.935 50 10 IJCARO CN1CCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)[NH+]3CCCCC3)ccc21 ZINC000013007701 569306414 /nfs/dbraw/zinc/30/64/14/569306414.db2.gz UXLVFOMFPHRELX-JOCHJYFZSA-N 1 0 431.502 4.655 50 10 IJCARO COc1ccc2ccc(O)c(C[NH+]3CCN(Cc4csc(C(C)(C)C)n4)CC3)c2c1 ZINC000040139228 569490820 /nfs/dbraw/zinc/49/08/20/569490820.db2.gz PVYCTFCMTKWIRR-UHFFFAOYSA-N 1 0 425.598 4.626 50 10 IJCARO CN(C)c1ccc(/C=C/C[NH+]2CCC3(C[C@@H]3C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000014991020 556475167 /nfs/dbraw/zinc/47/51/67/556475167.db2.gz BZYMQXMRNZWJHP-UWAOBNACSA-N 1 0 431.624 4.617 50 10 IJCARO CCN(Cc1ccccc1)c1ccc(C[NH2+]Cc2ccc(CN3CCOCC3)cc2)cc1 ZINC000023866349 557121514 /nfs/dbraw/zinc/12/15/14/557121514.db2.gz RZLARJGKLZDKIP-UHFFFAOYSA-N 1 0 429.608 4.835 50 10 IJCARO C[N@H+](Cc1ccc(C(=O)NC2CC2)cc1)Cc1c(O)ccc2cc(Br)ccc21 ZINC000027540597 557264752 /nfs/dbraw/zinc/26/47/52/557264752.db2.gz PWJUZQQDTKFGEW-UHFFFAOYSA-N 1 0 439.353 4.832 50 10 IJCARO CC(=O)OCCN1CC[NH+]([C@@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1 ZINC000019802338 569329814 /nfs/dbraw/zinc/32/98/14/569329814.db2.gz QNZLMJZKYPDINT-HSZRJFAPSA-N 1 0 442.600 4.878 50 10 IJCARO CSc1ccc2c(c1)[C@H](N1CC[NH+](CCC3OCCO3)CC1)Cc1ccccc1S2 ZINC000022041199 526081730 /nfs/dbraw/zinc/08/17/30/526081730.db2.gz BJWPYCBMSGGWGZ-OAQYLSRUSA-N 1 0 442.650 4.538 50 10 IJCARO CCOc1cc(Cl)c(Cl)c([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](CC)C4)c1O ZINC000015947408 556568306 /nfs/dbraw/zinc/56/83/06/556568306.db2.gz FHXYMAIAZMBWHY-QGZVFWFLSA-N 1 0 442.368 4.966 50 10 IJCARO COc1ccc(-n2c(CCC(=O)N[C@H](C)C[NH+](C)C)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023333935 557347964 /nfs/dbraw/zinc/34/79/64/557347964.db2.gz PMMBSIHNWOAMKX-GOSISDBHSA-N 1 0 439.987 4.805 50 10 IJCARO CN(C)c1ccc(/C=C/C[NH+]2CCC3(C[C@H]3C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000014991022 556475210 /nfs/dbraw/zinc/47/52/10/556475210.db2.gz BZYMQXMRNZWJHP-DICASGCDSA-N 1 0 431.624 4.617 50 10 IJCARO C[N@@H+](Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000409413312 556640790 /nfs/dbraw/zinc/64/07/90/556640790.db2.gz HLQNQAXVUKKTSY-GBXCKJPGSA-N 1 0 432.564 4.862 50 10 biogenic IJCARO COc1cccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000100712909 556655762 /nfs/dbraw/zinc/65/57/62/556655762.db2.gz KMCTWWGKPPMAFH-TXYDOONASA-N 1 0 428.492 4.575 50 10 IJCARO O=C1C[C@H](N2CCC([NH+]3CCCCC3)CC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712859 556655922 /nfs/dbraw/zinc/65/59/22/556655922.db2.gz XWRAOOZOAMXSOI-GUMONVLZSA-N 1 0 445.567 4.684 50 10 IJCARO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCC[NH2+]C1CCCCC1 ZINC000013775539 557388452 /nfs/dbraw/zinc/38/84/52/557388452.db2.gz LUYNGPPKPWOVKX-VLGSPTGOSA-N 1 0 425.602 4.585 50 10 IJCARO CN(C)c1ccc([C@H](CNC(=O)c2cccc(Cl)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914513 569166022 /nfs/dbraw/zinc/16/60/22/569166022.db2.gz LTQXVIPHAYZDRC-VWLOTQADSA-N 1 0 433.983 4.935 50 10 IJCARO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Cl)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914369 569166116 /nfs/dbraw/zinc/16/61/16/569166116.db2.gz LTPHMFNFOYMJMS-RUZDIDTESA-N 1 0 433.983 4.935 50 10 IJCARO CC(=O)OCCN1CC[NH+]([C@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1 ZINC000019360684 569319087 /nfs/dbraw/zinc/31/90/87/569319087.db2.gz QNZLMJZKYPDINT-QHCPKHFHSA-N 1 0 442.600 4.878 50 10 IJCARO COC1CC[NH+](Cc2ccc(C(=O)NCc3ccc(N(C)C4CCCCC4)cc3)cc2)CC1 ZINC000070018584 569528784 /nfs/dbraw/zinc/52/87/84/569528784.db2.gz FWXYHGQLMUFCDW-UHFFFAOYSA-N 1 0 449.639 4.996 50 10 IJCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)C[C@@H]2C)cc1 ZINC000085907444 132225503 /nfs/dbraw/zinc/22/55/03/132225503.db2.gz KROIZQLPVOFDSY-SXFDPTLRSA-N 1 0 438.612 4.520 50 10 biogenic IJCARO CCOc1ccc(C[N@H+](C)Cc2cc(C3SCCS3)cc(OC)c2O)cc1OC ZINC000012923998 520960223 /nfs/dbraw/zinc/96/02/23/520960223.db2.gz FJRXZHZHAJOWTQ-UHFFFAOYSA-N 1 0 435.611 4.919 50 10 IJCARO COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@H+](Cc3c(O)cccc3OC)C2)cc1 ZINC000011842482 556365916 /nfs/dbraw/zinc/36/59/16/556365916.db2.gz MEUGRFIGRQJCDH-FQEVSTJZSA-N 1 0 446.547 4.927 50 10 IJCARO OCCN1CC[NH+](CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000028643021 556457821 /nfs/dbraw/zinc/45/78/21/556457821.db2.gz NJMYODHXAKYRHW-BLLMUTORSA-N 1 0 434.527 4.602 50 10 world IJCARO COc1ccccc1CC[NH2+][C@@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000100712976 556655940 /nfs/dbraw/zinc/65/59/40/556655940.db2.gz UHCPVOKANKFBAQ-MWHYSOGASA-N 1 0 428.492 4.575 50 10 IJCARO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3O)C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000248266642 556678251 /nfs/dbraw/zinc/67/82/51/556678251.db2.gz ZOVRWWPLUBEOTM-ZCYQVOJMSA-N 1 0 438.612 4.757 50 10 IJCARO CCOc1ccccc1N1CC[NH+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2O)CC1 ZINC000023250288 557078655 /nfs/dbraw/zinc/07/86/55/557078655.db2.gz SMIZUJASEWBJOW-UHFFFAOYSA-N 1 0 432.520 4.509 50 10 IJCARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccccc4Cl)ccc3n2)CC1 ZINC000020108606 563023671 /nfs/dbraw/zinc/02/36/71/563023671.db2.gz JTPVKCHYAFRZLA-DHZHZOJOSA-N 1 0 434.971 4.990 50 10 IJCARO CN(C)c1ccc([C@H](CNC(=O)c2ccc(F)c(F)c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914278 569166016 /nfs/dbraw/zinc/16/60/16/569166016.db2.gz OWMBEWWWVDPZHL-VWLOTQADSA-N 1 0 435.518 4.560 50 10 IJCARO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000009644225 569556017 /nfs/dbraw/zinc/55/60/17/569556017.db2.gz LMMUVKUDQGKTOY-UHFFFAOYSA-N 1 0 438.911 4.778 50 10 IJCARO CCOCc1cc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2ncccc12 ZINC000008611853 132288444 /nfs/dbraw/zinc/28/84/44/132288444.db2.gz KNEUIQKLGWBCKQ-UHFFFAOYSA-N 1 0 445.485 4.818 50 10 IJCARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000013134315 132345691 /nfs/dbraw/zinc/34/56/91/132345691.db2.gz RLSGVCUEEJAGFU-UHFFFAOYSA-N 1 0 431.414 4.795 50 10 IJCARO COc1ccc(N2CCC([N@@H+]3CCC[C@@H](CCC(=O)Nc4ccccc4F)C3)CC2)cc1 ZINC000039461138 556629113 /nfs/dbraw/zinc/62/91/13/556629113.db2.gz UMOMRCIRNYZQBB-FQEVSTJZSA-N 1 0 439.575 4.934 50 10 IJCARO COc1ccc(O)c(C[N@H+](C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)c1 ZINC000011932673 556676000 /nfs/dbraw/zinc/67/60/00/556676000.db2.gz VAQHIDREUNSPAQ-AREMUKBSSA-N 1 0 438.612 4.602 50 10 IJCARO COc1ccc(N2CC[N@H+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)C[C@H]2C)cc1 ZINC000061999402 556764054 /nfs/dbraw/zinc/76/40/54/556764054.db2.gz KROIZQLPVOFDSY-NRPOGKOASA-N 1 0 438.612 4.520 50 10 biogenic IJCARO COc1ccc(N2CC[N@H+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]43)C[C@H]2C)cc1 ZINC000061992855 556767140 /nfs/dbraw/zinc/76/71/40/556767140.db2.gz GLLBRMNOAAYUEN-CZNRKLIOSA-N 1 0 438.612 4.664 50 10 biogenic IJCARO CCOc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000017315828 557056604 /nfs/dbraw/zinc/05/66/04/557056604.db2.gz AKLCFLCUDGABTQ-AREMUKBSSA-N 1 0 443.591 4.681 50 10 IJCARO C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000008723484 132291988 /nfs/dbraw/zinc/29/19/88/132291988.db2.gz SBWCQIGEJQWSSP-NRFANRHFSA-N 1 0 429.564 4.649 50 10 IJCARO OCCN1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000029489118 556476966 /nfs/dbraw/zinc/47/69/66/556476966.db2.gz NJMYODHXAKYRHW-DVZOWYKESA-N 1 0 434.527 4.602 50 10 world IJCARO CN1CCCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)[NH+]3CCCC3)ccc21 ZINC000016915650 569166107 /nfs/dbraw/zinc/16/61/07/569166107.db2.gz UFMUPVCLOAHTNJ-JOCHJYFZSA-N 1 0 431.502 4.655 50 10 IJCARO