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(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000009569887 132235101 /nfs/dbraw/zinc/23/51/01/132235101.db2.gz HBHHHOUBVFAEPG-UHFFFAOYSA-N 0 0 436.465 1.616 50 5 IDBARN NS(=O)(=O)c1ccc(CCNc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1 ZINC000008662323 132289445 /nfs/dbraw/zinc/28/94/45/132289445.db2.gz APAPUDXZGNNGNE-UHFFFAOYSA-N 0 0 432.458 1.940 50 5 IDBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(c2ncccn2)CC1 ZINC000008861207 132296586 /nfs/dbraw/zinc/29/65/86/132296586.db2.gz JDNAHMGIEPOQNA-UHFFFAOYSA-N 0 0 432.506 1.886 50 5 IDBARN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N1Cc1ccccc1 ZINC000009123228 132305047 /nfs/dbraw/zinc/30/50/47/132305047.db2.gz OMAILDRIPQYTJF-XMSQKQJNSA-N 0 0 436.424 1.621 50 5 IDBARN CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O[C@H](C)C(=O)N1CCOCC1 ZINC000008987482 519820043 /nfs/dbraw/zinc/82/00/43/519820043.db2.gz IHJNHCVNAFKZJJ-WBMJQRKESA-N 0 0 441.868 1.793 50 5 IDBARN CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000012745607 521774116 /nfs/dbraw/zinc/77/41/16/521774116.db2.gz UFTMUNSNQFXIBH-MRXNPFEDSA-N 0 0 447.469 1.618 50 5 IDBARN CN(C)c1ccc(S(=O)(=O)NCC(=O)NCCOc2ccccc2F)cc1[N+](=O)[O-] ZINC000012521997 522242446 /nfs/dbraw/zinc/24/24/46/522242446.db2.gz UNSQIELOLIJCTR-UHFFFAOYSA-N 0 0 440.453 1.273 50 5 IDBARN CN(C[C@H]1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012522822 523149628 /nfs/dbraw/zinc/14/96/28/523149628.db2.gz BIAVZFVUDHHLBL-INIZCTEOSA-N 0 0 449.485 1.892 50 5 IDBARN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C(=O)c3ccco3)C[C@H]12 ZINC000035894696 523354078 /nfs/dbraw/zinc/35/40/78/523354078.db2.gz KXCGDZNFCGKUTJ-IEBWSBKVSA-N 0 0 442.472 1.844 50 5 IDBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000012521697 524886339 /nfs/dbraw/zinc/88/63/39/524886339.db2.gz 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IDBARN O=C(CCN1C(=O)CCC1=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000021589164 526477789 /nfs/dbraw/zinc/47/77/89/526477789.db2.gz NQPRWOLSANWHBL-UHFFFAOYSA-N 0 0 431.426 1.905 50 5 IDBARN O=C([C@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012787880 526558623 /nfs/dbraw/zinc/55/86/23/526558623.db2.gz KJRRFQZISNSYLF-MRXNPFEDSA-N 0 0 431.470 1.679 50 5 IDBARN O=C(c1ccc(Cl)[nH]c1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000095939762 526671699 /nfs/dbraw/zinc/67/16/99/526671699.db2.gz GUEURNGNELQFLR-UHFFFAOYSA-N 0 0 426.838 1.083 50 5 IDBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000014360147 526718360 /nfs/dbraw/zinc/71/83/60/526718360.db2.gz HKNKAGGHPYASAX-UHFFFAOYSA-N 0 0 426.429 1.985 50 5 IDBARN O=C(CN1CCN(C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1)NCc1ccccc1 ZINC000022092189 526772888 /nfs/dbraw/zinc/77/28/88/526772888.db2.gz ULOWIGPWVFFJER-HXUWFJFHSA-N 0 0 428.489 1.269 50 5 IDBARN O=C(NCc1ccncc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@@H]12 ZINC000035870440 526794013 /nfs/dbraw/zinc/79/40/13/526794013.db2.gz LNIQFXPUJJRYNY-FPOVZHCZSA-N 0 0 445.483 1.964 50 5 IDBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1noc(-c2ccco2)n1 ZINC000012883612 527339447 /nfs/dbraw/zinc/33/94/47/527339447.db2.gz OODFRBXGJKAPMB-UHFFFAOYSA-N 0 0 436.402 1.838 50 5 IDBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1 ZINC000022851190 527376180 /nfs/dbraw/zinc/37/61/80/527376180.db2.gz VCNOWRUXMCQGQM-QGZVFWFLSA-N 0 0 435.458 1.675 50 5 IDBARN COCCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c1nc1ccccn1c2=O ZINC000002424608 555778056 /nfs/dbraw/zinc/77/80/56/555778056.db2.gz WBOAICAZTWXDAO-UHFFFAOYSA-N 0 0 428.445 1.747 50 5 IDBARN CCOCCCn1c(=N)c(C(=O)NC[C@@H]2CCCO2)cc2c1nc1ccc(C)cn1c2=O ZINC000013786384 556309135 /nfs/dbraw/zinc/30/91/35/556309135.db2.gz ZFBPIADCQDAHOZ-INIZCTEOSA-N 0 0 439.516 1.772 50 5 IDBARN CCOCCCn1c(=O)c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc21 ZINC000016741729 556635441 /nfs/dbraw/zinc/63/54/41/556635441.db2.gz FFGQIJIJTMNCQL-HNNXBMFYSA-N 0 0 426.473 1.345 50 5 IDBARN Cn1c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)cc2n(C)c1=O ZINC000013856483 556745798 /nfs/dbraw/zinc/74/57/98/556745798.db2.gz QNZNAJPGIQXHNV-UHFFFAOYSA-N 0 0 433.446 1.190 50 5 IDBARN Nc1n[nH]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1 ZINC000020096338 556979772 /nfs/dbraw/zinc/97/97/72/556979772.db2.gz NCBPZTSUOWVZKB-UHFFFAOYSA-N 0 0 441.476 1.315 50 5 IDBARN COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1 ZINC000023107554 557002114 /nfs/dbraw/zinc/00/21/14/557002114.db2.gz AGGDHOPFTFFAJT-IBGZPJMESA-N 0 0 428.445 1.732 50 5 IDBARN CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000013960408 557002999 /nfs/dbraw/zinc/00/29/99/557002999.db2.gz UFTFXCXULZPHIL-UHFFFAOYSA-N 0 0 448.501 1.939 50 5 IDBARN O=C([C@H]1Cc2ccccc2C(=O)O1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000023122798 557006723 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O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000022309477 527126296 /nfs/dbraw/zinc/12/62/96/527126296.db2.gz DWXMVWHJBSQEEE-UHFFFAOYSA-N 0 0 448.432 1.294 50 5 IDBARN O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012576555 527263457 /nfs/dbraw/zinc/26/34/57/527263457.db2.gz QVXKHBRHXCDFCC-UHFFFAOYSA-N 0 0 436.402 1.776 50 5 IDBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCCC(=O)NCc1ccccn1 ZINC000097373359 556118143 /nfs/dbraw/zinc/11/81/43/556118143.db2.gz QTDFNIWKIMIFEO-UHFFFAOYSA-N 0 0 427.417 1.501 50 5 IDBARN COc1ccc2oc3cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc(O)c3c(=O)c2c1 ZINC000013655120 556545939 /nfs/dbraw/zinc/54/59/39/556545939.db2.gz QDDJXNFQJSBRPX-NSHDSACASA-N 0 0 433.438 1.343 50 5 biogenic IDBARN COCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c1nc1ccccn1c2=O ZINC000100757638 556665994 /nfs/dbraw/zinc/66/59/94/556665994.db2.gz UTQGDGXAIOYSJX-UHFFFAOYSA-N 0 0 447.451 1.434 50 5 biogenic IDBARN 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O=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2 ZINC000013130579 569311266 /nfs/dbraw/zinc/31/12/66/569311266.db2.gz BCRCPFKIHQDRIW-UHFFFAOYSA-N 0 0 429.385 1.303 50 5 IDBARN O=C(CNS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1)NCCc1ccccc1 ZINC000079108427 569326053 /nfs/dbraw/zinc/32/60/53/569326053.db2.gz UUIGPVKOOGGRTM-UHFFFAOYSA-N 0 0 442.291 1.995 50 5 IDBARN CC(C)[C@@H](O)C1(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000095463016 569370287 /nfs/dbraw/zinc/37/02/87/569370287.db2.gz VGILDLOATPKQNO-GOSISDBHSA-N 0 0 426.539 1.740 50 5 IDBARN Cc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1 ZINC000095469778 569371712 /nfs/dbraw/zinc/37/17/12/569371712.db2.gz OXUGNVHGNRJVDA-UHFFFAOYSA-N 0 0 432.502 1.899 50 5 IDBARN CC(C)CNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)n(C)n1 ZINC000096203478 569386349 /nfs/dbraw/zinc/38/63/49/569386349.db2.gz ORIYULFIASSKEY-UHFFFAOYSA-N 0 0 437.478 1.947 50 5 IDBARN Cn1ncc(Cl)c1CNC(=O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 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