smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)cc1 ZINC000018246010 563014672 /nfs/dbraw/zinc/01/46/72/563014672.db2.gz JGYGYWQCIAFHGJ-XOFWUJAUSA-N 0 2 460.559 4.293 10 30 JIEELN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)cc1 ZINC000018246010 563014673 /nfs/dbraw/zinc/01/46/73/563014673.db2.gz JGYGYWQCIAFHGJ-XOFWUJAUSA-N 0 2 460.559 4.293 10 30 JIEELN C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000059336716 195397898 /nfs/dbraw/zinc/39/78/98/195397898.db2.gz BWEGFNLNINQSFA-YVLHZVERSA-N 0 2 485.334 4.306 10 30 JIEELN CCc1nc(CC#N)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1cccc(C)c1 ZINC000037399061 522248910 /nfs/dbraw/zinc/24/89/10/522248910.db2.gz POLPUHLIMFGACU-UHFFFAOYSA-N 0 2 457.553 4.106 10 30 JIEELN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2)OCO3)c(C)c1 ZINC000009097064 525298577 /nfs/dbraw/zinc/29/85/77/525298577.db2.gz YPJOIGWEGNCEHN-FSJBWODESA-N 0 2 468.491 4.187 10 30 JIEELN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1 ZINC000018246026 523472196 /nfs/dbraw/zinc/47/21/96/523472196.db2.gz TWOCKINRHLWUPA-AGHKFTSRSA-N 0 2 465.531 4.457 10 30 JIEELN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1 ZINC000018246026 523472214 /nfs/dbraw/zinc/47/22/14/523472214.db2.gz TWOCKINRHLWUPA-AGHKFTSRSA-N 0 2 465.531 4.457 10 30 JIEELN COc1ccc(CN(Cc2ccccc2)C(O)=NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000020368262 524014045 /nfs/dbraw/zinc/01/40/45/524014045.db2.gz UCJGJCOKZXPLFN-UHFFFAOYSA-N 0 2 454.548 4.317 10 30 JIEELN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)OC ZINC000033411606 519125611 /nfs/dbraw/zinc/12/56/11/519125611.db2.gz RMTWUBJBQIKHLL-WQRHYEAKSA-N 0 2 484.892 4.136 10 30 JIEELN COc1ccccc1NS(=O)(=O)c1ccc(N=NC=CCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000009183517 524644151 /nfs/dbraw/zinc/64/41/51/524644151.db2.gz YLDWEHIXIVHXFW-QLBRXNFHSA-N 0 2 497.489 4.424 10 30 JIEELN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1 ZINC000018246023 563014632 /nfs/dbraw/zinc/01/46/32/563014632.db2.gz TWOCKINRHLWUPA-VHAJSEAWSA-N 0 2 465.531 4.457 10 30 JIEELN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1 ZINC000018246023 563014634 /nfs/dbraw/zinc/01/46/34/563014634.db2.gz TWOCKINRHLWUPA-VHAJSEAWSA-N 0 2 465.531 4.457 10 30 JIEELN CC(=O)c1ccc(NC(=O)CC2SC(=Nc3ccccc3[N+](=O)[O-])N(CC(C)C)C2=O)cc1 ZINC000009440261 518363458 /nfs/dbraw/zinc/36/34/58/518363458.db2.gz DOVARWVGXPQPIH-XMVGPFMNSA-N 0 2 468.535 4.414 10 30 JIEELN CC(=O)c1ccc(NC(=O)C[C@H]2SC(=Nc3ccccc3[N+](=O)[O-])N(CC(C)C)C2=O)cc1 ZINC000009440261 518363468 /nfs/dbraw/zinc/36/34/68/518363468.db2.gz DOVARWVGXPQPIH-XMVGPFMNSA-N 0 2 468.535 4.414 10 30 JIEELN CC(=O)c1ccc(NC(=O)CC2SC(=Nc3ccccc3[N+](=O)[O-])N(CC(C)C)C2=O)cc1 ZINC000009440256 518364032 /nfs/dbraw/zinc/36/40/32/518364032.db2.gz DOVARWVGXPQPIH-XUKXGFMLSA-N 0 2 468.535 4.414 10 30 JIEELN CC(=O)c1ccc(NC(=O)C[C@@H]2SC(=Nc3ccccc3[N+](=O)[O-])N(CC(C)C)C2=O)cc1 ZINC000009440256 518364038 /nfs/dbraw/zinc/36/40/38/518364038.db2.gz DOVARWVGXPQPIH-XUKXGFMLSA-N 0 2 468.535 4.414 10 30 JIEELN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)cc1 ZINC000018246011 563014624 /nfs/dbraw/zinc/01/46/24/563014624.db2.gz JGYGYWQCIAFHGJ-AOKXBXCXSA-N 0 2 460.559 4.293 10 30 JIEELN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)cc1 ZINC000018246011 563014626 /nfs/dbraw/zinc/01/46/26/563014626.db2.gz JGYGYWQCIAFHGJ-AOKXBXCXSA-N 0 2 460.559 4.293 10 30 JIEELN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c([N+](=O)[O-])c1 ZINC000009441599 524520104 /nfs/dbraw/zinc/52/01/04/524520104.db2.gz MHLFTXBNHJMYGN-TWMRLEJJSA-N 0 2 480.502 4.357 10 30 JIEELN COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c([N+](=O)[O-])c1 ZINC000009441599 524520119 /nfs/dbraw/zinc/52/01/19/524520119.db2.gz MHLFTXBNHJMYGN-TWMRLEJJSA-N 0 2 480.502 4.357 10 30 JIEELN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OCC ZINC000033385677 518321298 /nfs/dbraw/zinc/32/12/98/518321298.db2.gz PFPUYNISDZTKCB-BOPFTXTBSA-N 0 2 469.291 4.367 10 30 JIEELN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(C#N)cc2)cc1 ZINC000009335527 524689414 /nfs/dbraw/zinc/68/94/14/524689414.db2.gz YIOONQJCVXHYDQ-BUVRLJJBSA-N 0 2 465.491 4.112 10 30 JIEELN COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c1 ZINC000018180411 563014508 /nfs/dbraw/zinc/01/45/08/563014508.db2.gz LVPUZIXAKDOORG-PQHDRGKASA-N 0 2 490.585 4.302 10 30 JIEELN COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c1 ZINC000018180411 563014510 /nfs/dbraw/zinc/01/45/10/563014510.db2.gz LVPUZIXAKDOORG-PQHDRGKASA-N 0 2 490.585 4.302 10 30 JIEELN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccccc2OC(F)F)c([N+](=O)[O-])c1 ZINC000009097213 524646594 /nfs/dbraw/zinc/64/65/94/524646594.db2.gz YXNFEILBQVBZPO-ZMOGYAJESA-N 0 2 492.460 4.452 10 30 JIEELN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)c([N+](=O)[O-])c1 ZINC000009403852 524520004 /nfs/dbraw/zinc/52/00/04/524520004.db2.gz ZBGJXLLFWFXWRG-LRJXLTTPSA-N 0 2 491.529 4.159 10 30 JIEELN COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)c([N+](=O)[O-])c1 ZINC000009403852 524520016 /nfs/dbraw/zinc/52/00/16/524520016.db2.gz ZBGJXLLFWFXWRG-LRJXLTTPSA-N 0 2 491.529 4.159 10 30 JIEELN COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c1 ZINC000018097469 563014493 /nfs/dbraw/zinc/01/44/93/563014493.db2.gz LVPUZIXAKDOORG-WNMDNWPKSA-N 0 2 490.585 4.302 10 30 JIEELN COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c1 ZINC000018097469 563014494 /nfs/dbraw/zinc/01/44/94/563014494.db2.gz LVPUZIXAKDOORG-WNMDNWPKSA-N 0 2 490.585 4.302 10 30 JIEELN Cc1ccc(CNC(=O)CCc2nnc(C(=O)Nc3nnc(-c4ccccc4)s3)s2)cc1 ZINC000033116079 524500034 /nfs/dbraw/zinc/50/00/34/524500034.db2.gz GRLBYXJORZCSGL-UHFFFAOYSA-N 0 2 464.576 4.250 10 30 JIEELN COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccc(C#N)cc2)c([N+](=O)[O-])c1 ZINC000009140141 524644516 /nfs/dbraw/zinc/64/45/16/524644516.db2.gz DWAYRSOJOFPTDN-BUVRLJJBSA-N 0 2 465.491 4.112 10 30 JIEELN C#CCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000033395301 518317509 /nfs/dbraw/zinc/31/75/09/518317509.db2.gz JDPSUNWXKHKEKU-YBEGLDIGSA-N 0 2 469.291 4.285 10 30 JIEELN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c([N+](=O)[O-])c1 ZINC000009441596 524522837 /nfs/dbraw/zinc/52/28/37/524522837.db2.gz MHLFTXBNHJMYGN-BBJJLJPOSA-N 0 2 480.502 4.357 10 30 JIEELN COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c([N+](=O)[O-])c1 ZINC000009441596 524522845 /nfs/dbraw/zinc/52/28/45/524522845.db2.gz MHLFTXBNHJMYGN-BBJJLJPOSA-N 0 2 480.502 4.357 10 30 JIEELN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccn2)cc1 ZINC000009403459 523473495 /nfs/dbraw/zinc/47/34/95/523473495.db2.gz HUGWZPUDFNUIIH-AQTDBHCXSA-N 0 2 491.529 4.159 10 30 JIEELN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccn2)cc1 ZINC000009403459 523473503 /nfs/dbraw/zinc/47/35/03/523473503.db2.gz HUGWZPUDFNUIIH-AQTDBHCXSA-N 0 2 491.529 4.159 10 30 JIEELN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)c([N+](=O)[O-])c1 ZINC000009402891 524524200 /nfs/dbraw/zinc/52/42/00/524524200.db2.gz ZBGJXLLFWFXWRG-JXDROGBKSA-N 0 2 491.529 4.159 10 30 JIEELN COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)c([N+](=O)[O-])c1 ZINC000009402891 524524217 /nfs/dbraw/zinc/52/42/17/524524217.db2.gz ZBGJXLLFWFXWRG-JXDROGBKSA-N 0 2 491.529 4.159 10 30 JIEELN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccn2)cc1 ZINC000009403460 523471889 /nfs/dbraw/zinc/47/18/89/523471889.db2.gz HUGWZPUDFNUIIH-LQUAGZSJSA-N 0 2 491.529 4.159 10 30 JIEELN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccn2)cc1 ZINC000009403460 523471903 /nfs/dbraw/zinc/47/19/03/523471903.db2.gz HUGWZPUDFNUIIH-LQUAGZSJSA-N 0 2 491.529 4.159 10 30 JIEELN O=[N+]([O-])c1ccccc1C=NNc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000009442980 527397927 /nfs/dbraw/zinc/39/79/27/527397927.db2.gz PFYBUJYEQLSAGB-CIAFOILYSA-N 0 2 475.870 4.403 10 30 JIEELN