smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000100202053 555695006 /nfs/dbraw/zinc/69/50/06/555695006.db2.gz UWZWMUVFZUQWAW-IMIIHFCZSA-N 0 1 443.503 2.707 40 30 IFEBMN O=[N+]([O-])c1ccc(Cl)c(C=NNc2nc3nonc3nc2Nc2ccc(F)cc2)c1 ZINC000408721685 556147559 /nfs/dbraw/zinc/14/75/59/556147559.db2.gz XAQKGPWFSRNKHE-ZBKNUEDVSA-N 0 1 428.771 2.747 40 30 IFEBMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)c(OC)c1 ZINC000006239564 556830488 /nfs/dbraw/zinc/83/04/88/556830488.db2.gz RVVBCVVYEZMTDH-HXUWFJFHSA-N 0 1 427.453 2.901 40 30 IFEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)c1 ZINC000006239616 556830586 /nfs/dbraw/zinc/83/05/86/556830586.db2.gz OOHFJHHITBNRDQ-HXUWFJFHSA-N 0 1 427.453 2.901 40 30 IFEBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC#N ZINC000408994702 556913247 /nfs/dbraw/zinc/91/32/47/556913247.db2.gz ZRZNZIJLTLGEMK-SFQUDFHCSA-N 0 1 437.477 2.828 40 30 IFEBMN CC(C)[NH+]1CCN(C(=O)c2csc([N-]c3nccc([C@H]4CCCN4CC#N)n3)n2)CC1 ZINC000585294999 557270066 /nfs/dbraw/zinc/27/00/66/557270066.db2.gz XUNGINSVYKNRGD-GOSISDBHSA-N 0 1 440.577 2.503 40 30 IFEBMN N#Cc1ccccc1COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000016449930 568903055 /nfs/dbraw/zinc/90/30/55/568903055.db2.gz KDPSFPCDDKAATH-UHFFFAOYSA-N 0 1 426.226 2.649 40 30 IFEBMN C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c(C=[NH+][N-]c2nn[nH]n2)cc1[N+](=O)[O-] ZINC000409335283 569585081 /nfs/dbraw/zinc/58/50/81/569585081.db2.gz LBYWWIAYPJLGJE-ZAXZPUGQSA-N 0 1 427.513 3.312 40 30 IFEBMN C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c(C=[NH+]Nc2nnn[n-]2)cc1[N+](=O)[O-] ZINC000409335283 569585082 /nfs/dbraw/zinc/58/50/82/569585082.db2.gz LBYWWIAYPJLGJE-ZAXZPUGQSA-N 0 1 427.513 3.312 40 30 IFEBMN C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692458 556095639 /nfs/dbraw/zinc/09/56/39/556095639.db2.gz MYQRTKYQWFNNIH-NTEUORMPSA-N 0 1 447.285 2.874 40 30 IFEBMN C=CCOc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)NC1=O ZINC000408731745 556187934 /nfs/dbraw/zinc/18/79/34/556187934.db2.gz MUCSILOSEJEIHN-UHFFFAOYSA-N 0 1 430.052 2.526 40 30 IFEBMN COc1c(I)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1[N+](=O)[O-] ZINC000408750121 556227223 /nfs/dbraw/zinc/22/72/23/556227223.db2.gz KPFJUSFVCMRFEC-SOFYXZRVSA-N 0 1 443.157 2.957 40 30 IFEBMN C#CCOc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000409410177 557103264 /nfs/dbraw/zinc/10/32/64/557103264.db2.gz ZWZMBHPBGUTQTJ-WJDWOHSUSA-N 0 1 427.254 2.931 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101304949 557287049 /nfs/dbraw/zinc/28/70/49/557287049.db2.gz KQKCHKUQKBXKAB-SCQYRGFBSA-N 0 1 427.507 2.994 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101304958 557287126 /nfs/dbraw/zinc/28/71/26/557287126.db2.gz KQKCHKUQKBXKAB-UGJKGHESSA-N 0 1 427.507 2.994 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000101316091 557290013 /nfs/dbraw/zinc/29/00/13/557290013.db2.gz AGDXGPKEPIOBSG-BMIAZUDFSA-N 0 1 448.751 2.618 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316870 557290561 /nfs/dbraw/zinc/29/05/61/557290561.db2.gz NRQXCCORXAWBTA-LBDJILIJSA-N 0 1 437.852 2.874 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317582 557290733 /nfs/dbraw/zinc/29/07/33/557290733.db2.gz ZAZHEUGFCJDCFA-YMYHBSLRSA-N 0 1 441.534 2.781 40 30 IFEBMN N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)NC2=O)cc1I ZINC000408917251 569286636 /nfs/dbraw/zinc/28/66/36/569286636.db2.gz PUTMNHAACMOFOF-OVCLIPMQSA-N 0 1 445.216 2.922 40 30 IFEBMN C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1C=[NH+][N-]c1nn[nH]n1 ZINC000409335282 569585086 /nfs/dbraw/zinc/58/50/86/569585086.db2.gz LBYWWIAYPJLGJE-XCGVQGCYSA-N 0 1 427.513 3.312 40 30 IFEBMN C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1C=[NH+]Nc1nnn[n-]1 ZINC000409335282 569585087 /nfs/dbraw/zinc/58/50/87/569585087.db2.gz LBYWWIAYPJLGJE-XCGVQGCYSA-N 0 1 427.513 3.312 40 30 IFEBMN C=CCN1c2ccccc2[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000100178017 555510017 /nfs/dbraw/zinc/51/00/17/555510017.db2.gz NCNIDYUNYSXZSI-YQYRJILISA-N 0 1 427.570 2.541 40 30 IFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O ZINC000408734728 556201344 /nfs/dbraw/zinc/20/13/44/556201344.db2.gz CQNGHXOATCSLNR-GXDHUFHOSA-N 0 1 438.352 2.943 40 30 IFEBMN CC(=O)Nc1ccc(CN2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)cc1 ZINC000247968796 556650322 /nfs/dbraw/zinc/65/03/22/556650322.db2.gz XVPZPGRBVYBPFW-ISKFKSNPSA-N 0 1 435.528 2.774 40 30 IFEBMN CC1=C2[C@H]3OC(=O)[C@@H](C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000217379534 557168620 /nfs/dbraw/zinc/16/86/20/557168620.db2.gz IZUSIXUHJQYHRF-OXOSUPNGSA-N 0 1 434.536 2.681 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000101316093 557290003 /nfs/dbraw/zinc/29/00/03/557290003.db2.gz AGDXGPKEPIOBSG-GWCPFFAYSA-N 0 1 448.751 2.618 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000101316100 557290047 /nfs/dbraw/zinc/29/00/47/557290047.db2.gz AGDXGPKEPIOBSG-XVHVMQSESA-N 0 1 448.751 2.618 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316867 557290572 /nfs/dbraw/zinc/29/05/72/557290572.db2.gz NRQXCCORXAWBTA-FXVRKMHESA-N 0 1 437.852 2.874 40 30 IFEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C1=O ZINC000009233435 568818475 /nfs/dbraw/zinc/81/84/75/568818475.db2.gz ABZUWVHBMIXIBM-LDADJPATSA-N 0 1 449.463 2.669 40 30 IFEBMN N#Cc1ccc(N2C(=O)C(OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409300858 569287516 /nfs/dbraw/zinc/28/75/16/569287516.db2.gz AQFZOUPSWZUSNV-NHCUHLMSSA-N 0 1 440.411 2.883 40 30 IFEBMN N#Cc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409300858 569287517 /nfs/dbraw/zinc/28/75/17/569287517.db2.gz AQFZOUPSWZUSNV-NHCUHLMSSA-N 0 1 440.411 2.883 40 30 IFEBMN CC1N=NC(=S)N1N=Cc1cc(Br)cc(I)c1O ZINC000408857298 556871096 /nfs/dbraw/zinc/87/10/96/556871096.db2.gz FSCNFFFGUGSCOF-YIXHJXPBSA-N 0 1 439.076 2.830 40 30 IFEBMN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)ccc1O ZINC000001441888 555697934 /nfs/dbraw/zinc/69/79/34/555697934.db2.gz MQDGCSWFIMQKEN-HXUWFJFHSA-N 0 1 427.453 2.988 40 30 IFEBMN CC(=O)N1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000017023074 556653326 /nfs/dbraw/zinc/65/33/26/556653326.db2.gz TZIWRXPVJHNMNK-XDJHFCHBSA-N 0 1 448.189 2.975 40 30 IFEBMN C#CCOc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000409410176 557103292 /nfs/dbraw/zinc/10/32/92/557103292.db2.gz ZWZMBHPBGUTQTJ-LFIBNONCSA-N 0 1 427.254 2.931 40 30 IFEBMN Cn1c2nc(NN=Cc3ccccc3Cl)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000096306649 557196085 /nfs/dbraw/zinc/19/60/85/557196085.db2.gz DHQXYOZRSJSLJN-BHGWPJFGSA-N 0 1 440.866 2.721 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311057 557288565 /nfs/dbraw/zinc/28/85/65/557288565.db2.gz FVYWXXREUUDIST-LBDJILIJSA-N 0 1 437.852 2.874 40 30 IFEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O ZINC000113834501 557307618 /nfs/dbraw/zinc/30/76/18/557307618.db2.gz YSZQKZXJBQHOES-BOPFTXTBSA-N 0 1 437.408 2.830 40 30 IFEBMN N#Cc1ccc(N2C(=O)C(OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409300861 569287503 /nfs/dbraw/zinc/28/75/03/569287503.db2.gz AQFZOUPSWZUSNV-SFTDATJTSA-N 0 1 440.411 2.883 40 30 IFEBMN N#Cc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409300861 569287504 /nfs/dbraw/zinc/28/75/04/569287504.db2.gz AQFZOUPSWZUSNV-SFTDATJTSA-N 0 1 440.411 2.883 40 30 IFEBMN N#Cc1c(=O)[nH]c(SCC(=O)Nc2nnc(C(F)(F)F)s2)nc1-c1ccoc1 ZINC000013566160 556697444 /nfs/dbraw/zinc/69/74/44/556697444.db2.gz DRENHNKTVNRTPF-UHFFFAOYSA-N 0 1 428.377 2.503 40 30 IFEBMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)cc1OC ZINC000006282465 556831088 /nfs/dbraw/zinc/83/10/88/556831088.db2.gz KLNBWWLLYKQTOM-FQEVSTJZSA-N 0 1 427.453 2.901 40 30 IFEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409064177 556940898 /nfs/dbraw/zinc/94/08/98/556940898.db2.gz BZWHWTHDJIVKDC-UHFFFAOYSA-N 0 1 437.408 2.660 40 30 IFEBMN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O ZINC000409300033 557055286 /nfs/dbraw/zinc/05/52/86/557055286.db2.gz WRSLIFAANRUIIG-UHFFFAOYSA-N 0 1 433.218 2.972 40 30 IFEBMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000061997543 569286913 /nfs/dbraw/zinc/28/69/13/569286913.db2.gz YOBKNLPGHFIFPD-MKZKIRMCSA-N 0 1 435.568 2.965 40 30 IFEBMN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408691995 556094192 /nfs/dbraw/zinc/09/41/92/556094192.db2.gz AVKQSHJWEPMQJA-NTEUORMPSA-N 0 1 447.285 2.874 40 30 IFEBMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)c(OC)c1 ZINC000006239594 556830666 /nfs/dbraw/zinc/83/06/66/556830666.db2.gz RVVBCVVYEZMTDH-FQEVSTJZSA-N 0 1 427.453 2.901 40 30 IFEBMN C#CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000409404101 557105370 /nfs/dbraw/zinc/10/53/70/557105370.db2.gz BYIWYJFSIOJERD-GDNBJRDFSA-N 0 1 427.254 2.931 40 30 IFEBMN N#Cc1ccccc1N1C(=O)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409288044 569287439 /nfs/dbraw/zinc/28/74/39/569287439.db2.gz CCHVDFAWBCRJNE-SFTDATJTSA-N 0 1 440.411 2.883 40 30 IFEBMN N#Cc1ccccc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409288044 569287442 /nfs/dbraw/zinc/28/74/42/569287442.db2.gz CCHVDFAWBCRJNE-SFTDATJTSA-N 0 1 440.411 2.883 40 30 IFEBMN N#Cc1ccccc1N1C(=O)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O ZINC000409288042 569287556 /nfs/dbraw/zinc/28/75/56/569287556.db2.gz CCHVDFAWBCRJNE-NHCUHLMSSA-N 0 1 440.411 2.883 40 30 IFEBMN N#Cc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O ZINC000409288042 569287557 /nfs/dbraw/zinc/28/75/57/569287557.db2.gz CCHVDFAWBCRJNE-NHCUHLMSSA-N 0 1 440.411 2.883 40 30 IFEBMN Cc1n[nH]c(Sc2ccc(C=NNS(=O)(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])n1 ZINC000409189382 556995841 /nfs/dbraw/zinc/99/58/41/556995841.db2.gz FYUDQSLBBUHJCA-VCHYOVAHSA-N 0 1 432.487 2.793 40 30 IFEBMN Cc1nc(Sc2ccc(C=NNS(=O)(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])n[nH]1 ZINC000409189382 556995842 /nfs/dbraw/zinc/99/58/42/556995842.db2.gz FYUDQSLBBUHJCA-VCHYOVAHSA-N 0 1 432.487 2.793 40 30 IFEBMN O=[N+]([O-])c1cc(-n2cnnn2)ccc1N=NCc1cc2c(cc1Br)OCO2 ZINC000016386018 557154701 /nfs/dbraw/zinc/15/47/01/557154701.db2.gz GEYUOOJRJUMDIK-UBKPWBPPSA-N 0 1 432.194 2.508 40 30 IFEBMN N#Cc1ccc(C(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1 ZINC000015707338 560096726 /nfs/dbraw/zinc/09/67/26/560096726.db2.gz TUMHRNCRRYLARG-SFHVURJKSA-N 0 1 440.419 3.000 40 30 biogenic,in-vitro IFEBMN C=CCN1c2ccccc2[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000036038188 518878645 /nfs/dbraw/zinc/87/86/45/518878645.db2.gz NCNIDYUNYSXZSI-ZQDYSYBYSA-N 0 1 427.570 2.541 40 30 IFEBMN COc1cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccccc2F)cc([N+](=O)[O-])c1O ZINC000016195094 556589831 /nfs/dbraw/zinc/58/98/31/556589831.db2.gz GENGETSYCDWJLC-DNTJNYDQSA-N 0 1 440.351 2.964 40 30 IFEBMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)c1 ZINC000006239645 556830503 /nfs/dbraw/zinc/83/05/03/556830503.db2.gz OOHFJHHITBNRDQ-FQEVSTJZSA-N 0 1 427.453 2.901 40 30 IFEBMN CCNC(=S)N/N=C\c1cc(Br)cc(I)c1O ZINC000409374109 557090192 /nfs/dbraw/zinc/09/01/92/557090192.db2.gz YQPZHGQEHSPXPR-RZNTYIFUSA-N 0 1 428.093 2.577 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317578 557290775 /nfs/dbraw/zinc/29/07/75/557290775.db2.gz ZAZHEUGFCJDCFA-FZVFMAQTSA-N 0 1 441.534 2.781 40 30 IFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O ZINC000113833758 557307234 /nfs/dbraw/zinc/30/72/34/557307234.db2.gz CQCJLNMRJMFZOC-BOPFTXTBSA-N 0 1 437.408 2.830 40 30 IFEBMN CC(=O)N1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000104159565 557321675 /nfs/dbraw/zinc/32/16/75/557321675.db2.gz TZIWRXPVJHNMNK-CYVLTUHYSA-N 0 1 448.189 2.975 40 30 IFEBMN C=CCN1c2ccccc2[C@]2(N[C@@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000036038187 518878885 /nfs/dbraw/zinc/87/88/85/518878885.db2.gz NCNIDYUNYSXZSI-YRAONVGVSA-N 0 1 427.570 2.541 40 30 IFEBMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000070680907 526237909 /nfs/dbraw/zinc/23/79/09/526237909.db2.gz YOBKNLPGHFIFPD-LVDFLNIKSA-N 0 1 435.568 2.965 40 30 IFEBMN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S1 ZINC000409078441 556948889 /nfs/dbraw/zinc/94/88/89/556948889.db2.gz HYUPDQBWACBWPC-LCYFTJDESA-N 0 1 436.442 2.657 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316868 557290555 /nfs/dbraw/zinc/29/05/55/557290555.db2.gz NRQXCCORXAWBTA-VSDCOVJQSA-N 0 1 437.852 2.874 40 30 IFEBMN CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cc1 ZINC000096112291 291347979 /nfs/dbraw/zinc/34/79/79/291347979.db2.gz NQDPVMRYVIHEIT-XLIONFOSSA-N 0 1 428.489 2.577 40 30 biogenic,in-vitro IFEBMN C=CCN1c2ccccc2[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000100178009 555509983 /nfs/dbraw/zinc/50/99/83/555509983.db2.gz NCNIDYUNYSXZSI-QYUDBREXSA-N 0 1 427.570 2.541 40 30 IFEBMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)cc1OC ZINC000006279751 556830991 /nfs/dbraw/zinc/83/09/91/556830991.db2.gz KLNBWWLLYKQTOM-HXUWFJFHSA-N 0 1 427.453 2.901 40 30 IFEBMN CC/N=C1\SC(=Cc2c(=O)[nH]c(=S)n(-c3ccc(C)c(C)c3)c2O)C(=O)N1CC ZINC000408854332 556871708 /nfs/dbraw/zinc/87/17/08/556871708.db2.gz COGJUYXUXIWSMS-XVXGUSMJSA-N 0 1 430.555 2.522 40 30 IFEBMN Cc1cccc(Cn2c(NN=Cc3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000096306656 557195996 /nfs/dbraw/zinc/19/59/96/557195996.db2.gz DOSSVZMVJWGBME-WYMPLXKRSA-N 0 1 436.903 2.890 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316869 557290475 /nfs/dbraw/zinc/29/04/75/557290475.db2.gz NRQXCCORXAWBTA-OBOSGVOCSA-N 0 1 437.852 2.874 40 30 IFEBMN C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000100202061 557294114 /nfs/dbraw/zinc/29/41/14/557294114.db2.gz UWZWMUVFZUQWAW-ZUVQJFRASA-N 0 1 443.503 2.707 40 30 IFEBMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061997541 569286959 /nfs/dbraw/zinc/28/69/59/569286959.db2.gz YOBKNLPGHFIFPD-NSVLHPQCSA-N 0 1 435.568 2.965 40 30 IFEBMN Cc1cccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)c1 ZINC000020477880 524529568 /nfs/dbraw/zinc/52/95/68/524529568.db2.gz COEZGQQANPLCHH-UHFFFAOYSA-N 0 1 433.501 2.817 40 30 IFEBMN Cc1ccccc1Cn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000012558790 525208643 /nfs/dbraw/zinc/20/86/43/525208643.db2.gz HTZCVHJUGKAJSM-WYMPLXKRSA-N 0 1 436.903 2.890 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000101316097 526441278 /nfs/dbraw/zinc/44/12/78/526441278.db2.gz AGDXGPKEPIOBSG-CGXJIKNUSA-N 0 1 448.751 2.618 40 30 IFEBMN CCOc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(OC)OC)ccc1O ZINC000001441887 555697899 /nfs/dbraw/zinc/69/78/99/555697899.db2.gz MQDGCSWFIMQKEN-FQEVSTJZSA-N 0 1 427.453 2.988 40 30 IFEBMN Cn1c2nc(NN=Cc3ccccc3Cl)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000096306660 557196043 /nfs/dbraw/zinc/19/60/43/557196043.db2.gz JMOVCICFXYXYLA-BHGWPJFGSA-N 0 1 440.866 2.721 40 30 IFEBMN CC(C)[NH+]1CCN(C(=O)c2csc([N-]c3nccc([C@@H]4CCCN4CC#N)n3)n2)CC1 ZINC000585295000 557270188 /nfs/dbraw/zinc/27/01/88/557270188.db2.gz XUNGINSVYKNRGD-SFHVURJKSA-N 0 1 440.577 2.503 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311052 557288664 /nfs/dbraw/zinc/28/86/64/557288664.db2.gz FVYWXXREUUDIST-FXVRKMHESA-N 0 1 437.852 2.874 40 30 IFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000113834096 557307623 /nfs/dbraw/zinc/30/76/23/557307623.db2.gz OVLXTASBRNPTPJ-BOPFTXTBSA-N 0 1 437.408 2.830 40 30 IFEBMN C=C(C)CN1CCN(C(=O)CN2C[C@@H](c3ccccc3C)[C@H](c3csnn3)C2)CC1 ZINC000019237426 568853652 /nfs/dbraw/zinc/85/36/52/568853652.db2.gz WRSYXEUDHNVGMK-LEWJYISDSA-N 0 1 425.602 2.750 40 30 IFEBMN Cn1c2nc(NN=Cc3ccccc3Cl)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000012551629 527121899 /nfs/dbraw/zinc/12/18/99/527121899.db2.gz FGZRCBQJRSZKHA-AUEPDCJTSA-N 0 1 426.839 2.710 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101304956 557287067 /nfs/dbraw/zinc/28/70/67/557287067.db2.gz KQKCHKUQKBXKAB-LNQCCUSDSA-N 0 1 427.507 2.994 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101304952 557287171 /nfs/dbraw/zinc/28/71/71/557287171.db2.gz KQKCHKUQKBXKAB-QNWGQDPCSA-N 0 1 427.507 2.994 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311053 557288726 /nfs/dbraw/zinc/28/87/26/557288726.db2.gz FVYWXXREUUDIST-VSDCOVJQSA-N 0 1 437.852 2.874 40 30 IFEBMN C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1OC ZINC000032099551 568865983 /nfs/dbraw/zinc/86/59/83/568865983.db2.gz SJGUQRMNHXNJMS-WJDWOHSUSA-N 0 1 427.254 2.931 40 30 IFEBMN CCN(CC)S(=O)(=O)c1ccc([N-][NH+]=C(C)c2ccc(N3CCOCC3)cc2)nc1 ZINC000008826351 569290971 /nfs/dbraw/zinc/29/09/71/569290971.db2.gz ZNRSMOCUHPNOAE-HAVVHWLPSA-N 0 1 431.562 2.785 40 30 IFEBMN C=CCn1ncc(CN2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c1C ZINC000012742710 519291654 /nfs/dbraw/zinc/29/16/54/519291654.db2.gz LKZOMDSHBNXURM-UHFFFAOYSA-N 0 1 425.558 2.690 40 30 IFEBMN Oc1cc(O)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)cc1Br ZINC000408733928 556195585 /nfs/dbraw/zinc/19/55/85/556195585.db2.gz RXGLKMFOQQURKE-JAIQZWGSSA-N 0 1 448.325 2.692 40 30 IFEBMN CCOc1cc(C=NNC(=N)c2nonc2N)cc(N=Nc2cccc([N+](=O)[O-])c2)c1O ZINC000016688222 556626111 /nfs/dbraw/zinc/62/61/11/556626111.db2.gz KABKEHALWKXJLJ-IIWZNULFSA-N 0 1 439.392 2.819 40 30 IFEBMN CC/N=C1\SC(=Cc2c(=O)[nH]c(=S)n(-c3ccc(C)c(C)c3)c2O)C(=O)N1CC ZINC000408854331 556871647 /nfs/dbraw/zinc/87/16/47/556871647.db2.gz COGJUYXUXIWSMS-QADHYEPPSA-N 0 1 430.555 2.522 40 30 IFEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OCC)c2)C1=O ZINC000409209443 557003128 /nfs/dbraw/zinc/00/31/28/557003128.db2.gz FMBNBTHNJGEDAQ-XNTDXEJSSA-N 0 1 438.396 2.829 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311054 557288582 /nfs/dbraw/zinc/28/85/82/557288582.db2.gz FVYWXXREUUDIST-OBOSGVOCSA-N 0 1 437.852 2.874 40 30 IFEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317580 557290745 /nfs/dbraw/zinc/29/07/45/557290745.db2.gz ZAZHEUGFCJDCFA-RRQHQGNBSA-N 0 1 441.534 2.781 40 30 IFEBMN C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@H]1CCCN12 ZINC000033821719 568867036 /nfs/dbraw/zinc/86/70/36/568867036.db2.gz UWZWMUVFZUQWAW-FYBXHKAZSA-N 0 1 443.503 2.707 40 30 IFEBMN C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@@H]1CCCN12 ZINC000012420799 518879590 /nfs/dbraw/zinc/87/95/90/518879590.db2.gz UWZWMUVFZUQWAW-OYSWMMLKSA-N 0 1 443.503 2.707 40 30 IFEBMN COc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000020477851 524378617 /nfs/dbraw/zinc/37/86/17/524378617.db2.gz OXAMYWCPYNQJFV-UHFFFAOYSA-N 0 1 449.500 2.517 40 30 IFEBMN O=[N+]([O-])c1ccc(N2CCCCC2)c(C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)c1 ZINC000409002458 556914771 /nfs/dbraw/zinc/91/47/71/556914771.db2.gz UZPKHQJLCZCNNV-YDZHTSKRSA-N 0 1 429.456 2.797 40 30 IFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O ZINC000409207820 556996993 /nfs/dbraw/zinc/99/69/93/556996993.db2.gz AOXCLSIJJVTMLD-YBEGLDIGSA-N 0 1 437.408 2.830 40 30 IFEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317579 557290751 /nfs/dbraw/zinc/29/07/51/557290751.db2.gz ZAZHEUGFCJDCFA-SJYAKKJOSA-N 0 1 441.534 2.781 40 30 IFEBMN C#CCOc1cccc(CN2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)c1 ZINC000019573162 568854678 /nfs/dbraw/zinc/85/46/78/568854678.db2.gz USXIWOBPRPHNRU-UHFFFAOYSA-N 0 1 440.565 2.887 40 30 IFEBMN C=CCN(c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1)S(C)(=O)=O ZINC000113936399 568866997 /nfs/dbraw/zinc/86/69/97/568866997.db2.gz KMYDYLIRYNMLDG-UHFFFAOYSA-N 0 1 428.558 2.643 40 30 IFEBMN