smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000409410763 557103755 /nfs/dbraw/zinc/10/37/55/557103755.db2.gz PMVLBCFTEXMWCH-UHFFFAOYSA-N 0 1 431.857 4.301 40 5 IIBBMN O=C(CSc1nc(Cc2ccccc2)n[nH]1)c1cc([N+](=O)[O-])ccc1Br ZINC000408674571 556614281 /nfs/dbraw/zinc/61/42/81/556614281.db2.gz ATIHUKHCXMLQRP-UHFFFAOYSA-N 0 1 433.287 4.041 40 5 IIBBMN CC1=NC(=S)N[C@@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1C(=O)OC(C)C ZINC000408605196 193974462 /nfs/dbraw/zinc/97/44/62/193974462.db2.gz KXUCZPHEJWUMIH-KRWDZBQOSA-N 0 1 435.889 4.253 40 5 IIBBMN Cc1c(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(S(=O)(=O)c2ccccc2)c1O ZINC000026786985 568916858 /nfs/dbraw/zinc/91/68/58/568916858.db2.gz CBCQICPLTBSOGZ-UHFFFAOYSA-N 0 1 426.450 4.002 40 5 IIBBMN O=C1NC(=O)/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)N1 ZINC000034688858 557848409 /nfs/dbraw/zinc/84/84/09/557848409.db2.gz BZMFQOLKIYFMPV-IZZDOVSWSA-N 0 1 427.722 4.240 40 5 IIBBMN CN1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000057313910 569430604 /nfs/dbraw/zinc/43/06/04/569430604.db2.gz FZWXNIOMNYRADX-ACCUITESSA-N 0 1 432.480 4.259 40 5 IIBBMN Cc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)[nH]2)cc1[N+](=O)[O-] ZINC000408582990 557420512 /nfs/dbraw/zinc/42/05/12/557420512.db2.gz QMAVRCGETAJPTA-UHFFFAOYSA-N 0 1 427.530 4.220 40 5 IIBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c1O ZINC000106784084 557532384 /nfs/dbraw/zinc/53/23/84/557532384.db2.gz XJPKZQSJQQQSLH-WQRHYEAKSA-N 0 1 444.465 4.123 40 5 IIBBMN CN(C)c1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1 ZINC000009007681 569292793 /nfs/dbraw/zinc/29/27/93/569292793.db2.gz PRAVMSFPXRPZKR-ROHNOIKCSA-N 0 1 440.503 4.137 40 5 IIBBMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102737711 557371235 /nfs/dbraw/zinc/37/12/35/557371235.db2.gz UEWFDSYOPMVXMZ-BHIFYINESA-N 0 1 447.422 4.093 40 5 IIBBMN COc1ccc([C@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1 ZINC000008970892 569292693 /nfs/dbraw/zinc/29/26/93/569292693.db2.gz BXQZNEAZIRJQPO-XQUALCHDSA-N 0 1 427.460 4.080 40 5 IIBBMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101092701 557243235 /nfs/dbraw/zinc/24/32/35/557243235.db2.gz UEWFDSYOPMVXMZ-FSSWDIPSSA-N 0 1 447.422 4.093 40 5 IIBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1 ZINC000019929199 569332125 /nfs/dbraw/zinc/33/21/25/569332125.db2.gz CXZJAIAHUUWGHK-UHFFFAOYSA-N 0 1 447.904 4.390 40 5 IIBBMN CC1=NC(=S)N[C@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1C(=O)OC(C)C ZINC000408605199 193974478 /nfs/dbraw/zinc/97/44/78/193974478.db2.gz KXUCZPHEJWUMIH-QGZVFWFLSA-N 0 1 435.889 4.253 40 5 IIBBMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000409411076 557104174 /nfs/dbraw/zinc/10/41/74/557104174.db2.gz TZDWCJRMTWYRQJ-UHFFFAOYSA-N 0 1 425.466 4.265 40 5 IIBBMN Cc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015676036 560094657 /nfs/dbraw/zinc/09/46/57/560094657.db2.gz OFRROZNHFKWTIB-IBGZPJMESA-N 0 1 445.439 4.008 40 5 biogenic,in-vitro IIBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])n1 ZINC000019929203 569332045 /nfs/dbraw/zinc/33/20/45/569332045.db2.gz HAGKMFDADBVVLG-UHFFFAOYSA-N 0 1 433.877 4.081 40 5 IIBBMN CCCCCCn1ccc2nc3ccn(-c4nnc(C5CCCCC5)[nH]4)c(=O)c3cc2c1=O ZINC000040399018 556641212 /nfs/dbraw/zinc/64/12/12/556641212.db2.gz ZYCCNQFLTPMPEK-UHFFFAOYSA-N 0 1 446.555 4.447 40 5 IIBBMN CCCCCCn1ccc2nc3ccn(-c4n[nH]c(C5CCCCC5)n4)c(=O)c3cc2c1=O ZINC000040399018 556641214 /nfs/dbraw/zinc/64/12/14/556641214.db2.gz ZYCCNQFLTPMPEK-UHFFFAOYSA-N 0 1 446.555 4.447 40 5 IIBBMN CN(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1 ZINC000009008775 569292823 /nfs/dbraw/zinc/29/28/23/569292823.db2.gz PRAVMSFPXRPZKR-JBXUNAHCSA-N 0 1 440.503 4.137 40 5 IIBBMN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 ZINC000008810920 569290771 /nfs/dbraw/zinc/29/07/71/569290771.db2.gz SOFKKFMSFQNCSF-UHFFFAOYSA-N 0 1 447.419 4.235 40 5 IIBBMN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000218409646 569457390 /nfs/dbraw/zinc/45/73/90/569457390.db2.gz BUHYFYFBXOPZAO-UHFFFAOYSA-N 0 1 431.857 4.301 40 5 IIBBMN Cc1cccc(-c2n[nH]c(SCC(=O)c3cc([N+](=O)[O-])ccc3Br)n2)c1 ZINC000019927261 556945345 /nfs/dbraw/zinc/94/53/45/556945345.db2.gz HGDKATOYAWVTAX-UHFFFAOYSA-N 0 1 433.287 4.426 40 5 IIBBMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1F)c1ccc(Cl)cc1 ZINC000008810106 569290822 /nfs/dbraw/zinc/29/08/22/569290822.db2.gz FKJDFWIJDLJKRR-UHFFFAOYSA-N 0 1 449.847 4.440 40 5 IIBBMN O=c1c2cc3c(ccn(C4CCCCC4)c3=O)nc2ccn1-c1nnc(C2CCCCC2)[nH]1 ZINC000040399026 556641413 /nfs/dbraw/zinc/64/14/13/556641413.db2.gz PIZJGZYKDRJMFO-UHFFFAOYSA-N 0 1 444.539 4.372 40 5 IIBBMN O=c1c2cc3c(ccn(C4CCCCC4)c3=O)nc2ccn1-c1n[nH]c(C2CCCCC2)n1 ZINC000040399026 556641415 /nfs/dbraw/zinc/64/14/15/556641415.db2.gz PIZJGZYKDRJMFO-UHFFFAOYSA-N 0 1 444.539 4.372 40 5 IIBBMN CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 ZINC000057315628 569430692 /nfs/dbraw/zinc/43/06/92/569430692.db2.gz JOYPDJMHGLGCSC-ACCUITESSA-N 0 1 432.480 4.259 40 5 IIBBMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1F)c1ccccc1Cl ZINC000008810424 569290812 /nfs/dbraw/zinc/29/08/12/569290812.db2.gz GQKIOPFHNGWHJD-UHFFFAOYSA-N 0 1 449.847 4.440 40 5 IIBBMN CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409127605 556966094 /nfs/dbraw/zinc/96/60/94/556966094.db2.gz OGVDRBQLBZXHQH-QGOAFFKASA-N 0 1 428.466 4.368 40 5 IIBBMN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 ZINC000008810755 569290768 /nfs/dbraw/zinc/29/07/68/569290768.db2.gz OFVIDECTFNFUPS-UHFFFAOYSA-N 0 1 447.419 4.235 40 5 IIBBMN COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1 ZINC000033656776 556618671 /nfs/dbraw/zinc/61/86/71/556618671.db2.gz BXQZNEAZIRJQPO-SBFWRKJZSA-N 0 1 427.460 4.080 40 5 IIBBMN Cc1c(C)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)c2ccccc2)c1O ZINC000026787022 568916854 /nfs/dbraw/zinc/91/68/54/568916854.db2.gz BJOUREMEBHIQRL-UHFFFAOYSA-N 0 1 426.450 4.002 40 5 IIBBMN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c(S(=O)(=O)c2ccccc2)c1O ZINC000026786916 568916870 /nfs/dbraw/zinc/91/68/70/568916870.db2.gz RAVPWGDQXSJSPL-UHFFFAOYSA-N 0 1 426.450 4.002 40 5 IIBBMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018057307 569284554 /nfs/dbraw/zinc/28/45/54/569284554.db2.gz UEWFDSYOPMVXMZ-FKBYEOEOSA-N 0 1 447.422 4.093 40 5 IIBBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1O ZINC000409148504 556973897 /nfs/dbraw/zinc/97/38/97/556973897.db2.gz ZMRWFCNDUNQGDY-LDADJPATSA-N 0 1 428.466 4.368 40 5 IIBBMN O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1F)c1cccc(Cl)c1 ZINC000008810265 569290826 /nfs/dbraw/zinc/29/08/26/569290826.db2.gz FNJGQWYPNXMGTH-UHFFFAOYSA-N 0 1 449.847 4.440 40 5 IIBBMN COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1 ZINC000008970890 569292687 /nfs/dbraw/zinc/29/26/87/569292687.db2.gz BXQZNEAZIRJQPO-QPXUXIHVSA-N 0 1 427.460 4.080 40 5 IIBBMN CCOC(=O)c1cc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)ccc1Cl ZINC000409342029 556637603 /nfs/dbraw/zinc/63/76/03/556637603.db2.gz CVLBYOLDWIGUHE-YVMONPNESA-N 0 1 431.788 4.057 40 5 IIBBMN CCCCOC(=O)c1ccc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)cc1 ZINC000409342988 556637585 /nfs/dbraw/zinc/63/75/85/556637585.db2.gz GEKKIXBGBWJLIL-LUAWRHEFSA-N 0 1 425.397 4.183 40 5 IIBBMN CCCCCn1ccc2nc3ccn(-c4nnc(C5CCCCC5)[nH]4)c(=O)c3cc2c1=O ZINC000040399017 556641239 /nfs/dbraw/zinc/64/12/39/556641239.db2.gz YXMVLUGOFMXQDM-UHFFFAOYSA-N 0 1 432.528 4.057 40 5 IIBBMN CCCCCn1ccc2nc3ccn(-c4n[nH]c(C5CCCCC5)n4)c(=O)c3cc2c1=O ZINC000040399017 556641241 /nfs/dbraw/zinc/64/12/41/556641241.db2.gz YXMVLUGOFMXQDM-UHFFFAOYSA-N 0 1 432.528 4.057 40 5 IIBBMN Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C)c(S(=O)(=O)c2ccccc2)c1O ZINC000026787002 568916897 /nfs/dbraw/zinc/91/68/97/568916897.db2.gz DEGBJQPJHDWWAH-UHFFFAOYSA-N 0 1 426.450 4.002 40 5 IIBBMN CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1[N+](=O)[O-] ZINC000017096746 569172376 /nfs/dbraw/zinc/17/23/76/569172376.db2.gz QJUPULHPNNDVKF-UHFFFAOYSA-N 0 1 430.269 4.133 40 5 IIBBMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000014154386 557426180 /nfs/dbraw/zinc/42/61/80/557426180.db2.gz YAQBEAJYHPYSEJ-UHFFFAOYSA-N 0 1 425.466 4.265 40 5 IIBBMN CN(C)c1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1 ZINC000009008774 569292797 /nfs/dbraw/zinc/29/27/97/569292797.db2.gz PRAVMSFPXRPZKR-RCTAOEEJSA-N 0 1 440.503 4.137 40 5 IIBBMN CCn1c(Sc2ccc(C=O)cc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O ZINC000408603183 557421091 /nfs/dbraw/zinc/42/10/91/557421091.db2.gz DYJMRYALQMDWOD-UHFFFAOYSA-N 0 1 449.286 4.305 40 5 IIBBMN CCn1c(Sc2ccc([N+](=O)[O-])cc2C=O)nnc1-c1cc(Br)ccc1O ZINC000408605506 557421412 /nfs/dbraw/zinc/42/14/12/557421412.db2.gz LPGGFXWXUQHZJD-UHFFFAOYSA-N 0 1 449.286 4.305 40 5 IIBBMN