smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)CS[C@H]1c1cn(Cc2cccc(OC)c2)nn1 ZINC000216754461 490697021 /nfs/dbraw/zinc/69/70/21/490697021.db2.gz CYDNRPAOSFNOPE-HNNXBMFYSA-N 0 0 318.402 1.929 40 70 DDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000218368070 201538144 /nfs/dbraw/zinc/53/81/44/201538144.db2.gz GNZLVWCDILGDSI-UMVBOHGHSA-N 0 0 304.390 1.563 40 70 DDIBRN CCC(=O)N1CCC[C@H](c2nnc(-c3cncnc3C)o2)C1 ZINC000216660328 257232703 /nfs/dbraw/zinc/23/27/03/257232703.db2.gz XJNKJBGOZPUFAY-NSHDSACASA-N 0 0 301.350 1.951 40 70 DDIBRN NC(N)=CC(=O)Nc1ccc(I)cc1 ZINC000217744541 407506952 /nfs/dbraw/zinc/50/69/52/407506952.db2.gz MMJMETIDOHSIRR-UHFFFAOYSA-N 0 0 303.103 1.556 40 70 DDIBRN Cc1nnc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)s1 ZINC000217984661 484147093 /nfs/dbraw/zinc/14/70/93/484147093.db2.gz RTMHUIFZEMLHNO-AOOOYVTPSA-N 0 0 307.383 1.278 40 70 DDIBRN COc1cccc(Cn2cc([C@H]3SCC(=O)N3C)nn2)c1 ZINC000216752530 490696939 /nfs/dbraw/zinc/69/69/39/490696939.db2.gz XOXUAYUHSQKGAR-CQSZACIVSA-N 0 0 304.375 1.539 40 70 DDIBRN CN1CCN(c2cc(Nc3ccc(C(N)=O)cc3)ncn2)CC1 ZINC000216847908 484141664 /nfs/dbraw/zinc/14/16/64/484141664.db2.gz MGBGKPQHKUAJML-UHFFFAOYSA-N 0 0 312.377 1.071 40 70 DDIBRN Cc1ncc(-c2nnc([C@@H]3CCCN(C(=O)C4CC4)C3)o2)cn1 ZINC000216664140 407497870 /nfs/dbraw/zinc/49/78/70/407497870.db2.gz BUWSGMYOAXDVEF-GFCCVEGCSA-N 0 0 313.361 1.951 40 70 DDIBRN Cc1ncc(-c2nnc([C@H]3CCCN(C(=O)C4CC4)C3)o2)cn1 ZINC000216664185 407498173 /nfs/dbraw/zinc/49/81/73/407498173.db2.gz BUWSGMYOAXDVEF-LBPRGKRZSA-N 0 0 313.361 1.951 40 70 DDIBRN CCN1C(=O)CS[C@@H]1c1cn(Cc2cccc(OC)c2)nn1 ZINC000216754402 201497556 /nfs/dbraw/zinc/49/75/56/201497556.db2.gz CYDNRPAOSFNOPE-OAHLLOKOSA-N 0 0 318.402 1.929 40 70 DDIBRN O=c1c(=O)c(N2CCSCC2)c1NC[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000218174020 407512627 /nfs/dbraw/zinc/51/26/27/407512627.db2.gz BPTNVBULLCHTID-GRYCIOLGSA-N 0 0 304.415 1.460 40 70 DDIBRN CCOC[C@@]1(C(N)=S)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217994457 257131517 /nfs/dbraw/zinc/13/15/17/257131517.db2.gz VENYPYDYIDTIBM-JSGCOSHPSA-N 0 0 313.444 1.850 40 70 DDIBRN CCC(=O)N1CCC[C@@H](c2nnc(-c3cncnc3C)o2)C1 ZINC000216660287 257232729 /nfs/dbraw/zinc/23/27/29/257232729.db2.gz XJNKJBGOZPUFAY-LLVKDONJSA-N 0 0 301.350 1.951 40 70 DDIBRN COC(=O)c1cccc(Cn2cc([C@H]3OCCS3)nn2)c1 ZINC000216750457 201498406 /nfs/dbraw/zinc/49/84/06/201498406.db2.gz QANWFZYBIPAYIC-AWEZNQCLSA-N 0 0 305.359 1.875 40 70 DDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000218272120 407514706 /nfs/dbraw/zinc/51/47/06/407514706.db2.gz AAZKJJBFTWUBOI-VNQPRFMTSA-N 0 0 318.417 1.558 40 70 DDIBRN Cc1c(CCC(=O)N2CCC[C@@H](c3cc[nH]n3)C2)cnn1C ZINC000160602456 197425771 /nfs/dbraw/zinc/42/57/71/197425771.db2.gz CWRAUNHIJYXFKZ-CQSZACIVSA-N 0 0 301.394 1.790 40 70 DDIBRN O=C(c1ccoc1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217623836 201519720 /nfs/dbraw/zinc/51/97/20/201519720.db2.gz WINUYIZPMJQCRB-UHFFFAOYSA-N 0 0 314.345 1.105 40 70 DDIBRN CCC(=O)N1CCC(c2nnc(-c3cncnc3C)o2)CC1 ZINC000216638979 257232811 /nfs/dbraw/zinc/23/28/11/257232811.db2.gz TZJHDUNKOHRSEJ-UHFFFAOYSA-N 0 0 301.350 1.951 40 70 DDIBRN O=C(c1n[nH]c2c1CCC2)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217967550 484147159 /nfs/dbraw/zinc/14/71/59/484147159.db2.gz MEJZBWRZMIIOBH-NWDGAFQWSA-N 0 0 324.384 1.320 40 70 DDIBRN CCn1nccc1CN1CCCC[C@@H]1CCNS(C)(=O)=O ZINC000159415037 408404514 /nfs/dbraw/zinc/40/45/14/408404514.db2.gz QKVBLOKQKINSAD-CYBMUJFWSA-N 0 0 314.455 1.197 40 70 DDIBRN Cc1ncncc1-c1nnc(C2CCN(C(=O)C3CC3)CC2)o1 ZINC000216641247 257232727 /nfs/dbraw/zinc/23/27/27/257232727.db2.gz LILFFHFGKOIFFG-UHFFFAOYSA-N 0 0 313.361 1.951 40 70 DDIBRN COC(=O)c1cc(S(=O)(=O)NCc2ccncc2)ccc1C ZINC000159535773 186125422 /nfs/dbraw/zinc/12/54/22/186125422.db2.gz ZMDZHVWOBIIQIF-UHFFFAOYSA-N 0 0 320.370 1.655 40 70 DDIBRN COC(=O)c1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1 ZINC000216750403 201497954 /nfs/dbraw/zinc/49/79/54/201497954.db2.gz QANWFZYBIPAYIC-CQSZACIVSA-N 0 0 305.359 1.875 40 70 DDIBRN COC(=O)c1ccc(Cn2cc([C@H]3OCCS3)nn2)cc1 ZINC000216750562 490696991 /nfs/dbraw/zinc/69/69/91/490696991.db2.gz RYGRLEBWYCOHOG-AWEZNQCLSA-N 0 0 305.359 1.875 40 70 DDIBRN O=c1c(=O)c(N2CCSCC2)c1NC[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000218173933 407513105 /nfs/dbraw/zinc/51/31/05/407513105.db2.gz BPTNVBULLCHTID-WOPDTQHZSA-N 0 0 304.415 1.460 40 70 DDIBRN CCC(=O)N1CCC[C@@H](c2nnc(-c3cnc(C)nc3)o2)C1 ZINC000216658107 257232674 /nfs/dbraw/zinc/23/26/74/257232674.db2.gz XUQLRSDURYCLJL-LLVKDONJSA-N 0 0 301.350 1.951 40 70 DDIBRN COCCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2)nn1 ZINC000216686668 201496413 /nfs/dbraw/zinc/49/64/13/201496413.db2.gz ZBVSMTRRMJVDJY-HNNXBMFYSA-N 0 0 318.402 1.547 40 70 DDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000218368143 407515694 /nfs/dbraw/zinc/51/56/94/407515694.db2.gz GNZLVWCDILGDSI-VNHYZAJKSA-N 0 0 304.390 1.563 40 70 DDIBRN CS(=O)(=O)N1CCC(c2nc(-c3cccnc3)no2)CC1 ZINC000216670450 407498165 /nfs/dbraw/zinc/49/81/65/407498165.db2.gz VCMLPHIOMMUKIW-UHFFFAOYSA-N 0 0 308.363 1.271 40 70 DDIBRN CN1CCN(C(=O)Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000216845002 490696977 /nfs/dbraw/zinc/69/69/77/490696977.db2.gz YIAQYODJNPLDQJ-UHFFFAOYSA-N 0 0 304.325 1.192 40 70 DDIBRN CC(C)OCCCNC(=O)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000217987287 484146148 /nfs/dbraw/zinc/14/61/48/484146148.db2.gz BCZYPNAQXYHTKZ-OKILXGFUSA-N 0 0 309.414 1.411 40 70 DDIBRN O=C(NCc1ccccc1F)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000217967000 484147196 /nfs/dbraw/zinc/14/71/96/484147196.db2.gz OFOVNTMHWIHJKT-BETUJISGSA-N 0 0 317.368 1.935 40 70 DDIBRN CCC(=O)N1CCC[C@H](c2nnc(-c3cnc(C)nc3)o2)C1 ZINC000216658152 257232753 /nfs/dbraw/zinc/23/27/53/257232753.db2.gz XUQLRSDURYCLJL-NSHDSACASA-N 0 0 301.350 1.951 40 70 DDIBRN Cc1cc(C(N)=O)cc2c1N(C)S(=O)(=O)c1ccccc1-2 ZINC000216891517 201501454 /nfs/dbraw/zinc/50/14/54/201501454.db2.gz QQNVJQFXSDBACR-UHFFFAOYSA-N 0 0 302.355 1.899 40 70 DDIBRN Cc1ccccc1-c1nc(CC(=O)N2CCN(C)CC2)no1 ZINC000216844962 490696935 /nfs/dbraw/zinc/69/69/35/490696935.db2.gz HMPWLRVAGPQIOD-UHFFFAOYSA-N 0 0 300.362 1.362 40 70 DDIBRN COc1cccc(Cn2cc([C@@H]3SCC(=O)N3C)nn2)c1 ZINC000216752479 490696954 /nfs/dbraw/zinc/69/69/54/490696954.db2.gz XOXUAYUHSQKGAR-AWEZNQCLSA-N 0 0 304.375 1.539 40 70 DDIBRN CNC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C ZINC000216890264 283486340 /nfs/dbraw/zinc/48/63/40/283486340.db2.gz OFGTYFRBYCVCJL-UHFFFAOYSA-N 0 0 302.355 1.852 40 70 DDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000218318681 407515050 /nfs/dbraw/zinc/51/50/50/407515050.db2.gz ILRMRXGBBQDUAT-YRGRVCCFSA-N 0 0 308.378 1.151 40 70 DDIBRN O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@H](Cc1ccccc1)n1cnnn1 ZINC000218376704 407517776 /nfs/dbraw/zinc/51/77/76/407517776.db2.gz PRKWIZGGDSECBO-TWMKSMIVSA-N 0 0 323.400 1.785 40 70 DDIBRN CCc1nnc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)s1 ZINC000217991516 484147045 /nfs/dbraw/zinc/14/70/45/484147045.db2.gz XKVDTHQHKPTILZ-AOOOYVTPSA-N 0 0 321.410 1.532 40 70 DDIBRN CN1CCN(C(=O)Cc2noc(-c3ccccc3Cl)n2)CC1 ZINC000216845121 484142505 /nfs/dbraw/zinc/14/25/05/484142505.db2.gz ANZSTQMNTXEZIX-UHFFFAOYSA-N 0 0 320.780 1.707 40 70 DDIBRN O=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1C[C@H]2C=C[C@@H]1C2 ZINC000217925330 201528596 /nfs/dbraw/zinc/52/85/96/201528596.db2.gz MQXXAGCTJNDSQL-XQQFMLRXSA-N 0 0 310.357 1.120 40 70 DDIBRN CC(=O)Nc1ccc(N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)nc1 ZINC000217549917 407503612 /nfs/dbraw/zinc/50/36/12/407503612.db2.gz GTRNIURFMXHQRF-UONOGXRCSA-N 0 0 324.384 1.825 40 70 DDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000218272077 407515956 /nfs/dbraw/zinc/51/59/56/407515956.db2.gz AAZKJJBFTWUBOI-FVQBIDKESA-N 0 0 318.417 1.558 40 70 DDIBRN O=C(NCc1ccccn1)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000217994547 526763891 /nfs/dbraw/zinc/76/38/91/526763891.db2.gz RUICSYVWILOOML-BETUJISGSA-N 0 0 300.366 1.191 40 70 DDIBRN COCCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2)nn1 ZINC000216686623 407498223 /nfs/dbraw/zinc/49/82/23/407498223.db2.gz ZBVSMTRRMJVDJY-OAHLLOKOSA-N 0 0 318.402 1.547 40 70 DDIBRN CC(C)N1C(=O)C[C@H](NC(=O)c2ccc(N(C)C)cc2F)C1=O ZINC000160567998 408497044 /nfs/dbraw/zinc/49/70/44/408497044.db2.gz QYIORIMJYAAPRE-ZDUSSCGKSA-N 0 0 321.352 1.157 40 70 DDIBRN Cc1ncc(-c2nnc(C3CCN(C(=O)C4CC4)CC3)o2)cn1 ZINC000216640981 257232750 /nfs/dbraw/zinc/23/27/50/257232750.db2.gz LEIMSKXBOJTFCT-UHFFFAOYSA-N 0 0 313.361 1.951 40 70 DDIBRN CCOC[C@]1(C(N)=S)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217994539 257131664 /nfs/dbraw/zinc/13/16/64/257131664.db2.gz VENYPYDYIDTIBM-TZMCWYRMSA-N 0 0 313.444 1.850 40 70 DDIBRN NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000218094698 407512260 /nfs/dbraw/zinc/51/22/60/407512260.db2.gz BFRUPMKAGRJOCU-UHFFFAOYSA-N 0 0 318.767 1.091 40 70 DDIBRN CCOC[C@]1(C(N)=S)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217994376 257131499 /nfs/dbraw/zinc/13/14/99/257131499.db2.gz VENYPYDYIDTIBM-GXTWGEPZSA-N 0 0 313.444 1.850 40 70 DDIBRN O=C(c1ccco1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217617670 201521305 /nfs/dbraw/zinc/52/13/05/201521305.db2.gz SBWAKLNECAKNDF-UHFFFAOYSA-N 0 0 314.345 1.105 40 70 DDIBRN Cc1ncncc1-c1nnc([C@H]2CCCN(C(=O)C3CC3)C2)o1 ZINC000216664623 407498004 /nfs/dbraw/zinc/49/80/04/407498004.db2.gz VRGKGNZSLPQOKK-LBPRGKRZSA-N 0 0 313.361 1.951 40 70 DDIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 ZINC000218318718 201538156 /nfs/dbraw/zinc/53/81/56/201538156.db2.gz ILRMRXGBBQDUAT-MBNYWOFBSA-N 0 0 308.378 1.151 40 70 DDIBRN CCn1nccc1CN1CCCC[C@H]1CCNS(C)(=O)=O ZINC000159415183 408406203 /nfs/dbraw/zinc/40/62/03/408406203.db2.gz QKVBLOKQKINSAD-ZDUSSCGKSA-N 0 0 314.455 1.197 40 70 DDIBRN CN1CCN(C(=O)Cc2noc(-c3ccc(Cl)cc3)n2)CC1 ZINC000216845078 490696943 /nfs/dbraw/zinc/69/69/43/490696943.db2.gz BTCJAAIQAUFAIF-UHFFFAOYSA-N 0 0 320.780 1.707 40 70 DDIBRN Cc1noc(C)c1C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217564891 407503793 /nfs/dbraw/zinc/50/37/93/407503793.db2.gz ARJYINJNAIQBOL-QWHCGFSZSA-N 0 0 313.357 1.713 40 70 DDIBRN Cc1csc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)n1 ZINC000218111401 407513563 /nfs/dbraw/zinc/51/35/63/407513563.db2.gz FVZTVLIKWGVYPV-PHIMTYICSA-N 0 0 306.395 1.883 40 70 DDIBRN CC(C)N1C(=O)C[C@@H](NC(=O)c2ccc(N(C)C)cc2F)C1=O ZINC000160568094 408497201 /nfs/dbraw/zinc/49/72/01/408497201.db2.gz QYIORIMJYAAPRE-CYBMUJFWSA-N 0 0 321.352 1.157 40 70 DDIBRN CN1CCN(C(=O)Cc2noc(-c3ccccc3F)n2)CC1 ZINC000216845039 490696930 /nfs/dbraw/zinc/69/69/30/490696930.db2.gz UTTKJANYJFWBCM-UHFFFAOYSA-N 0 0 304.325 1.192 40 70 DDIBRN Cc1cccnc1NC(=O)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000218142871 201533450 /nfs/dbraw/zinc/53/34/50/201533450.db2.gz GVHRTLVBANVZBK-BETUJISGSA-N 0 0 300.366 1.822 40 70 DDIBRN Cc1c(CCC(=O)N2CCC[C@H](c3cc[nH]n3)C2)cnn1C ZINC000160602317 197425663 /nfs/dbraw/zinc/42/56/63/197425663.db2.gz CWRAUNHIJYXFKZ-AWEZNQCLSA-N 0 0 301.394 1.790 40 70 DDIBRN CCC(=O)N1CCC(c2nnc(-c3cnc(C)nc3)o2)CC1 ZINC000216637639 257232739 /nfs/dbraw/zinc/23/27/39/257232739.db2.gz VRECBQRIPCZDCM-UHFFFAOYSA-N 0 0 301.350 1.951 40 70 DDIBRN Cc1ncncc1-c1nnc([C@@H]2CCCN(C(=O)C3CC3)C2)o1 ZINC000216664577 407497912 /nfs/dbraw/zinc/49/79/12/407497912.db2.gz VRGKGNZSLPQOKK-GFCCVEGCSA-N 0 0 313.361 1.951 40 70 DDIBRN COC(=O)c1ccc(Cn2cc([C@@H]3OCCS3)nn2)cc1 ZINC000216750516 201498774 /nfs/dbraw/zinc/49/87/74/201498774.db2.gz RYGRLEBWYCOHOG-CQSZACIVSA-N 0 0 305.359 1.875 40 70 DDIBRN CCOC[C@@]1(C(N)=S)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217994608 257131852 /nfs/dbraw/zinc/13/18/52/257131852.db2.gz VENYPYDYIDTIBM-OCCSQVGLSA-N 0 0 313.444 1.850 40 70 DDIBRN