smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)CN2CCN(C)CC2)c2ccccc12 ZINC000101635743 569802262 /nfs/dbraw/zinc/80/22/62/569802262.db2.gz XKPXADKPEMMNHZ-AJPHYDNBSA-N 0 3 457.578 3.056 50 10 JGCAHN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCN4CCCCC4)[C@H]3C2)cc1 ZINC000104922416 569847596 /nfs/dbraw/zinc/84/75/96/569847596.db2.gz PVFKBUBNVOVWTJ-XNMGPUDCSA-N 0 3 478.637 3.173 50 10 JGCAHN CCOc1cccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O ZINC000015067896 555868039 /nfs/dbraw/zinc/86/80/39/555868039.db2.gz ADROICAFJKINQH-OAQYLSRUSA-N 0 3 478.597 3.353 50 10 JGCAHN COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCOCC3)N(Cc3cccc(OC)c3O)C2)cc1 ZINC000012165352 555932818 /nfs/dbraw/zinc/93/28/18/555932818.db2.gz UAZODTRSVAHZHM-RTWAWAEBSA-N 0 3 458.580 3.003 50 10 JGCAHN Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1cccc(N2CCN(CC3CC3)CC2)c1 ZINC000060021083 569608378 /nfs/dbraw/zinc/60/83/78/569608378.db2.gz NTMUAHCGKHQVRK-UHFFFAOYSA-N 0 3 468.623 3.220 50 10 JGCAHN CCNc1nc2nnc(SCC(=O)Nc3cccc(CN4CCCCC4)c3)n2c(NCC)n1 ZINC000059591122 195410495 /nfs/dbraw/zinc/41/04/95/195410495.db2.gz JFMRWKXBYSUJQO-UHFFFAOYSA-N 0 3 469.619 3.100 50 10 JGCAHN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCCN4CCCCC4)[C@@H]3C2)cc1 ZINC000169679416 569869700 /nfs/dbraw/zinc/86/97/00/569869700.db2.gz PVFKBUBNVOVWTJ-VPUSJEBWSA-N 0 3 478.637 3.173 50 10 JGCAHN C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000011913053 555862412 /nfs/dbraw/zinc/86/24/12/555862412.db2.gz ODIZPXAPFWCNNR-NRFANRHFSA-N 0 3 474.609 3.193 50 10 JGCAHN CCCCNC(=O)N(CCN(C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC ZINC000034921763 569672677 /nfs/dbraw/zinc/67/26/77/569672677.db2.gz JTUSLJQWSLTTFJ-UHFFFAOYSA-N 0 3 456.653 3.135 50 10 JGCAHN COC(=O)C1=CN(C2CC2)c2cc(N3CCC(N4CCCCC4)CC3)c(F)cc2S1(=O)=O ZINC000033140730 522897756 /nfs/dbraw/zinc/89/77/56/522897756.db2.gz JSTPBQSWNNTBNV-UHFFFAOYSA-N 0 3 463.575 3.051 50 10 JGCAHN COC(=O)CC[C@H]1C[N@H+](Cc2cc(OC)ccc2[O-])CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000014983832 523120368 /nfs/dbraw/zinc/12/03/68/523120368.db2.gz YSQJGQBXQBSHDE-XUZZJYLKSA-N 0 3 497.636 3.375 50 10 JGCAHN COC(=O)CC[C@H]1C[N@@H+](Cc2cc(OC)ccc2[O-])CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000014983832 523120384 /nfs/dbraw/zinc/12/03/84/523120384.db2.gz YSQJGQBXQBSHDE-XUZZJYLKSA-N 0 3 497.636 3.375 50 10 JGCAHN COc1ccc(O)c(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1 ZINC000012282321 524745364 /nfs/dbraw/zinc/74/53/64/524745364.db2.gz TZSNTQDIIMGVQU-LJQANCHMSA-N 0 3 453.543 3.161 50 10 JGCAHN CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3cccc(OC)c3[O-])CC2)CC1 ZINC000009849638 555551768 /nfs/dbraw/zinc/55/17/68/555551768.db2.gz QNOSBOBEKYUHCS-UHFFFAOYSA-N 0 3 453.583 3.360 50 10 JGCAHN CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cccc(OC)c1[O-])CC2 ZINC000014534103 555822636 /nfs/dbraw/zinc/82/26/36/555822636.db2.gz OLUXAPVMGCYVAL-UHFFFAOYSA-N 0 3 452.555 3.047 50 10 JGCAHN COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccccc2[O-])CC3)o1 ZINC000012211481 555943077 /nfs/dbraw/zinc/94/30/77/555943077.db2.gz OTROSWWOSMWTOF-HXUWFJFHSA-N 0 3 467.570 3.299 50 10 JGCAHN COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@H+](Cc2ccccc2[O-])CC3)o1 ZINC000012211481 555943079 /nfs/dbraw/zinc/94/30/79/555943079.db2.gz OTROSWWOSMWTOF-HXUWFJFHSA-N 0 3 467.570 3.299 50 10 JGCAHN COc1ccc(N2CCN(c3nnc(C(=O)NCCN4CCCCC4)c4ccccc43)CC2)cc1 ZINC000034838513 569666614 /nfs/dbraw/zinc/66/66/14/569666614.db2.gz CLUBTNVJHHBNHA-UHFFFAOYSA-N 0 3 474.609 3.181 50 10 JGCAHN COc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)c1[O-] ZINC000299770401 570175598 /nfs/dbraw/zinc/17/55/98/570175598.db2.gz SXTZQEMYCNARLA-NRFANRHFSA-N 0 3 455.624 3.409 50 10 JGCAHN COc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)c1[O-] ZINC000299770404 570175611 /nfs/dbraw/zinc/17/56/11/570175611.db2.gz SXTZQEMYCNARLA-OAQYLSRUSA-N 0 3 455.624 3.409 50 10 JGCAHN CCN(CC)CCNC=C1C(=O)N(c2ccccc2OC)C(=S)N(c2ccccc2OC)C1=O ZINC000020024500 555602307 /nfs/dbraw/zinc/60/23/07/555602307.db2.gz CYPQTRCVTRXCPH-UHFFFAOYSA-N 0 3 482.606 3.184 50 10 JGCAHN CC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(Cc3ccc(N(C)C)cc3)CC2)CC1 ZINC000034730164 569653375 /nfs/dbraw/zinc/65/33/75/569653375.db2.gz YMMVMPFORROLGE-UHFFFAOYSA-N 0 3 463.626 3.140 50 10 JGCAHN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCCN(C)C)[C@H]3C2)cc1 ZINC000035871252 569718549 /nfs/dbraw/zinc/71/85/49/569718549.db2.gz DDPOKFGJWDHBJP-FYYLOGMGSA-N 0 3 476.543 3.259 50 10 JGCAHN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1cccc(OC)c1[O-])CC2 ZINC000014534123 555822519 /nfs/dbraw/zinc/82/25/19/555822519.db2.gz WFLMJXKHSZKJGH-UHFFFAOYSA-N 0 3 467.566 3.236 50 10 JGCAHN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCCN4CCCCC4)[C@H]3C2)cc1 ZINC000245280423 570061830 /nfs/dbraw/zinc/06/18/30/570061830.db2.gz PVFKBUBNVOVWTJ-AHKZPQOWSA-N 0 3 478.637 3.173 50 10 JGCAHN O=C1OC(C2(Br)C(=O)c3ccccc3C2=O)C(Br)=C1Br ZINC000001066195 194014266 /nfs/dbraw/zinc/01/42/66/194014266.db2.gz CNOZLMUQPKVUEE-LLVKDONJSA-N 0 3 464.891 3.126 50 10 JGCAHN COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cc(OC)ccc2O)CC3)o1 ZINC000014961647 522963994 /nfs/dbraw/zinc/96/39/94/522963994.db2.gz KGNUAWCVPVMVDD-OAQYLSRUSA-N 0 3 497.596 3.307 50 10 JGCAHN COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1cccc(OC)c1[O-])CC2 ZINC000014540111 555830491 /nfs/dbraw/zinc/83/04/91/555830491.db2.gz ZXWKYRXDAQGNOS-UHFFFAOYSA-N 0 3 497.592 3.245 50 10 JGCAHN CCN(CC)c1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)cc1 ZINC000015003990 555848860 /nfs/dbraw/zinc/84/88/60/555848860.db2.gz VMBJSVMSJFYFOO-UHFFFAOYSA-N 0 3 464.589 3.294 50 10 JGCAHN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCN(C)C)[C@H]3C2)cc1 ZINC000035871253 569718418 /nfs/dbraw/zinc/71/84/18/569718418.db2.gz DDPOKFGJWDHBJP-JTHBVZDNSA-N 0 3 476.543 3.259 50 10 JGCAHN COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1ccc(OC)cc1[O-])CC2 ZINC000014533753 555822014 /nfs/dbraw/zinc/82/20/14/555822014.db2.gz AYMPYJXUAZJQLF-UHFFFAOYSA-N 0 3 497.592 3.245 50 10 JGCAHN CC[C@]1(C2CC[NH+](Cc3ccc(OC)cc3[O-])CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012183260 555935742 /nfs/dbraw/zinc/93/57/42/555935742.db2.gz BNUSKFDNWVLSBB-XMMPIXPASA-N 0 3 472.611 3.321 50 10 JGCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008657 556200057 /nfs/dbraw/zinc/20/00/57/556200057.db2.gz XTZZQCRECQDJFD-FQEVSTJZSA-N 0 3 464.488 3.325 50 10 JGCAHN Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cc(Cl)ccc3O)C2)n1 ZINC000055091007 569590749 /nfs/dbraw/zinc/59/07/49/569590749.db2.gz FFBTWMMRHAJCRF-RTWAWAEBSA-N 0 3 490.073 3.352 50 10 JGCAHN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCN(C)C)[C@@H]3C2)cc1 ZINC000247956935 570071655 /nfs/dbraw/zinc/07/16/55/570071655.db2.gz DDPOKFGJWDHBJP-GMAHTHKFSA-N 0 3 476.543 3.259 50 10 JGCAHN COc1ccc([O-])c(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)c1 ZINC000299772458 570176012 /nfs/dbraw/zinc/17/60/12/570176012.db2.gz YMNVJXMACBLKJV-JOCHJYFZSA-N 0 3 455.624 3.409 50 10 JGCAHN COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cc(OC)ccc2O)CC3)o1 ZINC000014961643 522962219 /nfs/dbraw/zinc/96/22/19/522962219.db2.gz KGNUAWCVPVMVDD-NRFANRHFSA-N 0 3 497.596 3.307 50 10 JGCAHN COc1ccc(O)c(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1 ZINC000012282323 524745243 /nfs/dbraw/zinc/74/52/43/524745243.db2.gz TZSNTQDIIMGVQU-IBGZPJMESA-N 0 3 453.543 3.161 50 10 JGCAHN CN(C)CCNC=C1C(=O)N(c2ccccc2)C(=S)N(c2ccc(Br)cc2)C1=O ZINC000002378020 554174772 /nfs/dbraw/zinc/17/47/72/554174772.db2.gz LDZVHPQACAFGCK-JXAWBTAJSA-N 0 3 473.396 3.149 50 10 JGCAHN CN1CCCc2cc([C@H](CNC(=O)CN3C(=O)c4ccccc4C3=O)N3CCCCC3)ccc21 ZINC000009138016 554933073 /nfs/dbraw/zinc/93/30/73/554933073.db2.gz BHNBGDSPFQMBFS-DEOSSOPVSA-N 0 3 460.578 3.008 50 10 JGCAHN COc1ccccc1N1C(=O)C(=CNCCN2CCCCC2)C(=O)N(c2ccccc2OC)C1=S ZINC000019949172 555565720 /nfs/dbraw/zinc/56/57/20/555565720.db2.gz GCFJFOPERVRAPO-UHFFFAOYSA-N 0 3 494.617 3.328 50 10 JGCAHN C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000011913052 555862295 /nfs/dbraw/zinc/86/22/95/555862295.db2.gz ODIZPXAPFWCNNR-OAQYLSRUSA-N 0 3 474.609 3.193 50 10 JGCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)CN2CCN(C)CC2)c2ccccc12 ZINC000101635738 569802257 /nfs/dbraw/zinc/80/22/57/569802257.db2.gz XKPXADKPEMMNHZ-DZQSVEARSA-N 0 3 457.578 3.056 50 10 JGCAHN COc1ccc([O-])c(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)c1 ZINC000299772459 570176001 /nfs/dbraw/zinc/17/60/01/570176001.db2.gz YMNVJXMACBLKJV-QFIPXVFZSA-N 0 3 455.624 3.409 50 10 JGCAHN CN1CCCc2cc([C@@H](CNC(=O)CN3C(=O)c4ccccc4C3=O)N3CCCCC3)ccc21 ZINC000009138014 554933068 /nfs/dbraw/zinc/93/30/68/554933068.db2.gz BHNBGDSPFQMBFS-XMMPIXPASA-N 0 3 460.578 3.008 50 10 JGCAHN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCCN(C)C)[C@@H]3C2)cc1 ZINC000169679342 569869571 /nfs/dbraw/zinc/86/95/71/569869571.db2.gz DDPOKFGJWDHBJP-GGAORHGYSA-N 0 3 476.543 3.259 50 10 JGCAHN COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000014744565 523288459 /nfs/dbraw/zinc/28/84/59/523288459.db2.gz WFCDXTRVVRREEB-SOFGYWHQSA-N 0 3 491.636 3.496 50 10 JGCAHN COc1ccc(N2CCN(C(=O)CN[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)cc1 ZINC000012556009 556041926 /nfs/dbraw/zinc/04/19/26/556041926.db2.gz IKGWENYRDCXKOS-AREMUKBSSA-N 0 3 453.583 3.492 50 10 JGCAHN COc1ccc(N2CCN(C(=O)CN[C@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)cc1 ZINC000012556007 556041951 /nfs/dbraw/zinc/04/19/51/556041951.db2.gz IKGWENYRDCXKOS-SANMLTNESA-N 0 3 453.583 3.492 50 10 JGCAHN O=C1OC(C2(Br)C(=O)c3ccccc3C2=O)C(Br)=C1Br ZINC000001066197 194014488 /nfs/dbraw/zinc/01/44/88/194014488.db2.gz CNOZLMUQPKVUEE-NSHDSACASA-N 0 3 464.891 3.126 50 10 JGCAHN CC[C@@]1(C2CC[NH+](Cc3ccc(OC)cc3[O-])CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012183255 555935763 /nfs/dbraw/zinc/93/57/63/555935763.db2.gz BNUSKFDNWVLSBB-DEOSSOPVSA-N 0 3 472.611 3.321 50 10 JGCAHN COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccccc2[O-])CC3)o1 ZINC000012211476 555942974 /nfs/dbraw/zinc/94/29/74/555942974.db2.gz OTROSWWOSMWTOF-FQEVSTJZSA-N 0 3 467.570 3.299 50 10 JGCAHN COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@H+](Cc2ccccc2[O-])CC3)o1 ZINC000012211476 555942978 /nfs/dbraw/zinc/94/29/78/555942978.db2.gz OTROSWWOSMWTOF-FQEVSTJZSA-N 0 3 467.570 3.299 50 10 JGCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008658 556200080 /nfs/dbraw/zinc/20/00/80/556200080.db2.gz XTZZQCRECQDJFD-HXUWFJFHSA-N 0 3 464.488 3.325 50 10 JGCAHN COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCCN4CCCCC4)[C@@H]3C2)cc1 ZINC000035911093 569726315 /nfs/dbraw/zinc/72/63/15/569726315.db2.gz PVFKBUBNVOVWTJ-BDYUSTAISA-N 0 3 478.637 3.173 50 10 JGCAHN COc1cccc([O-])c1C[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000012613241 195054355 /nfs/dbraw/zinc/05/43/55/195054355.db2.gz YGLLZJXKNPETME-UHFFFAOYSA-N 0 3 450.495 3.415 50 10 JGCAHN O=C(NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2)c1ccc(F)cc1 ZINC000020785528 195225519 /nfs/dbraw/zinc/22/55/19/195225519.db2.gz RDIWVYUYSWNHRH-UHFFFAOYSA-N 0 3 462.573 3.048 50 10 JGCAHN COC(=O)c1cc2ccccc2c(C[NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)c1[O-] ZINC000009113637 554900735 /nfs/dbraw/zinc/90/07/35/554900735.db2.gz OPOPRWYTOGZCIR-UHFFFAOYSA-N 0 3 454.548 3.275 50 10 JGCAHN CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)cc1 ZINC000011787708 555821962 /nfs/dbraw/zinc/82/19/62/555821962.db2.gz PFFNXXCXLLIERG-ONEGZZNKSA-N 0 3 462.573 3.027 50 10 JGCAHN CCN(CC)c1ccc(CN(CCN(C)C)C(=O)COc2ccccc2)c(OS(=O)(=O)CC)c1 ZINC000034921502 569672385 /nfs/dbraw/zinc/67/23/85/569672385.db2.gz CKPWDRJSCGTVCS-UHFFFAOYSA-N 0 3 491.654 3.231 50 10 JGCAHN CCOc1cccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O ZINC000015067898 555867912 /nfs/dbraw/zinc/86/79/12/555867912.db2.gz ADROICAFJKINQH-NRFANRHFSA-N 0 3 478.597 3.353 50 10 JGCAHN