smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308470 559145065 /nfs/dbraw/zinc/14/50/65/559145065.db2.gz XWRRBLYOSOBOPC-NKTAYWHGSA-N 0 1 403.407 2.220 40 30 HEEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308481 559145143 /nfs/dbraw/zinc/14/51/43/559145143.db2.gz XWRRBLYOSOBOPC-FTOQEHEOSA-N 0 1 403.407 2.220 40 30 HEEBMN O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2C1=O ZINC000102959371 559153891 /nfs/dbraw/zinc/15/38/91/559153891.db2.gz GUYVGEWCKMLWDM-UHFFFAOYSA-N 0 1 406.423 2.496 40 30 HEEBMN C#CCOc1ccc(C(=O)N[C@@H]2CN(Cc3cccc(OC)c3)CCC[C@H]2O)cc1 ZINC000015672084 560230320 /nfs/dbraw/zinc/23/03/20/560230320.db2.gz KMXFURHJWWTNHS-DHIUTWEWSA-N 0 1 408.498 2.463 40 30 biogenic,in-vitro HEEBMN C=CCN1c2ccccc2[C@@]2(N[C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000100118963 569012002 /nfs/dbraw/zinc/01/20/02/569012002.db2.gz GSOBDHZUUAHYTL-ODSAXCBOSA-N 0 1 401.466 2.208 40 30 HEEBMN COC[C@H](O)CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1 ZINC000020051568 569060179 /nfs/dbraw/zinc/06/01/79/569060179.db2.gz QBVMJQXDGPVMMA-QGZVFWFLSA-N 0 1 419.529 2.367 40 30 HEEBMN N#Cc1cccc(N2C[C@@]3(F)CN(Cc4cc(O)ccc4[N+](=O)[O-])C[C@@]3(F)C2=O)c1 ZINC000306132275 569386251 /nfs/dbraw/zinc/38/62/51/569386251.db2.gz LDKHKIOGNCQIKK-VQTJNVASSA-N 0 1 414.368 2.451 40 30 HEEBMN S=C(N/N=C\c1cccc(I)c1)N[C@H]1CN2CCC1CC2 ZINC000035251730 526382104 /nfs/dbraw/zinc/38/21/04/526382104.db2.gz QULKJIHFOQCTDU-DUPVFGOHSA-N 0 1 414.316 2.183 40 30 HEEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000101315701 559145954 /nfs/dbraw/zinc/14/59/54/559145954.db2.gz CPHOCKDEGAQCIH-FTOQEHEOSA-N 0 1 419.406 2.100 40 30 HEEBMN Cc1ccc(N2C(=O)C(=CNNC(=S)Nc3ccccc3)C(=O)NC2=S)cc1 ZINC000408761869 559276328 /nfs/dbraw/zinc/27/63/28/559276328.db2.gz IBDKOTYWYQGKBQ-BBJIBYMTSA-N 0 1 411.512 2.331 40 30 HEEBMN C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ncccn2)CC1 ZINC000061999358 568711410 /nfs/dbraw/zinc/71/14/10/568711410.db2.gz BUWIFPKVTZBSPO-SYNBWIPHSA-N 0 1 412.534 2.126 40 30 HEEBMN C[NH+]1CCN(N=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)CC1 ZINC000005719711 557670382 /nfs/dbraw/zinc/67/03/82/557670382.db2.gz XCJJBFKVGPORBL-PXLXIMEGSA-N 0 1 406.446 2.322 40 30 HEEBMN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=C[C@@H]2C=CC=C[C@@H]2OC1=O ZINC000013479939 560811267 /nfs/dbraw/zinc/81/12/67/560811267.db2.gz YUOBGOCQLVNGOI-RDJZCZTQSA-N 0 1 421.434 2.364 40 30 HEEBMN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ncccn2)CC1 ZINC000061999355 568711276 /nfs/dbraw/zinc/71/12/76/568711276.db2.gz BUWIFPKVTZBSPO-VMOSYGLWSA-N 0 1 412.534 2.126 40 30 HEEBMN CCN(CC)c1ccc(CN=Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(O)c1 ZINC000009186024 569391734 /nfs/dbraw/zinc/39/17/34/569391734.db2.gz YPWDWFMINGBFAD-YBFXNURJSA-N 0 1 407.452 2.240 40 30 HEEBMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccccn1 ZINC000006447022 560630675 /nfs/dbraw/zinc/63/06/75/560630675.db2.gz QQJUVXUHEMRUQS-QGZVFWFLSA-N 0 1 402.834 2.322 40 30 HEEBMN N#Cc1cc(F)ccc1CN1CCC[C@]12CCCN(C(=O)CN1CCOCC1)CC2 ZINC000585100827 568742233 /nfs/dbraw/zinc/74/22/33/568742233.db2.gz YCZDAQWBUCJMJR-QHCPKHFHSA-N 0 1 414.525 2.377 40 30 HEEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311445 559145498 /nfs/dbraw/zinc/14/54/98/559145498.db2.gz HCZLFVSLOQCRIH-NKTAYWHGSA-N 0 1 403.407 2.220 40 30 HEEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311451 559145540 /nfs/dbraw/zinc/14/55/40/559145540.db2.gz HCZLFVSLOQCRIH-BCJDZXADSA-N 0 1 403.407 2.220 40 30 HEEBMN C#CCOc1ccc(C(=O)N[C@@H]2C[N@H+](Cc3ccc(C(=O)[O-])cc3)CCC[C@H]2O)cc1 ZINC000015672258 560230329 /nfs/dbraw/zinc/23/03/29/560230329.db2.gz RTLHODMWPGSAKV-FGZHOGPDSA-N 0 1 422.481 2.152 40 30 biogenic,in-vitro HEEBMN COc1cc(CN=Nc2nn[nH]n2)cc(I)c1OC(C)C ZINC000005977164 557683156 /nfs/dbraw/zinc/68/31/56/557683156.db2.gz MQBVKRUSFNZGRE-MKMNVTDBSA-N 0 1 402.196 2.046 40 30 HEEBMN COc1cc(CN=Nc2nn[nH]n2)cc(I)c1OC(C)C ZINC000033386583 522008692 /nfs/dbraw/zinc/00/86/92/522008692.db2.gz MQBVKRUSFNZGRE-NSIKDUERSA-N 0 1 402.196 2.046 40 30 HEEBMN COC(=O)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC ZINC000005445642 560626319 /nfs/dbraw/zinc/62/63/19/560626319.db2.gz ZZLNKPXOQPYFAZ-IBGZPJMESA-N 0 1 411.410 2.455 40 30 HEEBMN COc1ccc(C=N[N-]c2nc(N(C)C)nc(NCc3ccccc3)[nH+]2)c(OC)c1 ZINC000408718071 557760681 /nfs/dbraw/zinc/76/06/81/557760681.db2.gz GZBWZUZZMWCWIX-OEAKJJBVSA-N 0 1 407.478 2.435 40 30 HEEBMN COc1ccc(C=N[N-]c2nc(NCc3ccccc3)nc(N(C)C)[nH+]2)c(OC)c1 ZINC000408718071 557760682 /nfs/dbraw/zinc/76/06/82/557760682.db2.gz GZBWZUZZMWCWIX-OEAKJJBVSA-N 0 1 407.478 2.435 40 30 HEEBMN C=CCN1c2ccccc2[C@@]2(N[C@@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000015276055 518877553 /nfs/dbraw/zinc/87/75/53/518877553.db2.gz GSOBDHZUUAHYTL-XBVRUNOSSA-N 0 1 401.466 2.208 40 30 HEEBMN Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cn3)C(=O)NC2=S)cc1C ZINC000408749202 557813380 /nfs/dbraw/zinc/81/33/80/557813380.db2.gz FMYCWLWQRJTJCB-UMXKZIAQSA-N 0 1 412.431 2.068 40 30 HEEBMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1cccnc1 ZINC000006445265 560630576 /nfs/dbraw/zinc/63/05/76/560630576.db2.gz OCCFRRPLESKWSQ-QGZVFWFLSA-N 0 1 402.834 2.322 40 30 HEEBMN C=CCC(O)(CC=C)CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCN(C(C)C)CC1 ZINC000057762035 568496912 /nfs/dbraw/zinc/49/69/12/568496912.db2.gz IQGSNSDUFIUDAI-UHFFFAOYSA-N 0 1 424.545 2.276 40 30 HEEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308474 559145112 /nfs/dbraw/zinc/14/51/12/559145112.db2.gz XWRRBLYOSOBOPC-VDJZKRNCSA-N 0 1 403.407 2.220 40 30 HEEBMN COC(=O)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC ZINC000005445636 560626311 /nfs/dbraw/zinc/62/63/11/560626311.db2.gz ZZLNKPXOQPYFAZ-LJQANCHMSA-N 0 1 411.410 2.455 40 30 HEEBMN Cc1n[nH]c(Sc2ccc(C=NNS(=O)(=O)c3ccccc3)cc2[N+](=O)[O-])n1 ZINC000409189644 560690956 /nfs/dbraw/zinc/69/09/56/560690956.db2.gz MEKHGOIHGYTDBA-LICLKQGHSA-N 0 1 418.460 2.485 40 30 HEEBMN Cc1nc(Sc2ccc(C=NNS(=O)(=O)c3ccccc3)cc2[N+](=O)[O-])n[nH]1 ZINC000409189644 560690958 /nfs/dbraw/zinc/69/09/58/560690958.db2.gz MEKHGOIHGYTDBA-LICLKQGHSA-N 0 1 418.460 2.485 40 30 HEEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cn1 ZINC000408740090 557805915 /nfs/dbraw/zinc/80/59/15/557805915.db2.gz DFDVCDWQSQERQH-OZOTYFBYSA-N 0 1 418.822 2.105 40 30 HEEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311449 559145511 /nfs/dbraw/zinc/14/55/11/559145511.db2.gz HCZLFVSLOQCRIH-VDJZKRNCSA-N 0 1 403.407 2.220 40 30 HEEBMN CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccc(N3CCOCC3)s2)nc1 ZINC000007982229 560636321 /nfs/dbraw/zinc/63/63/21/560636321.db2.gz LSCFAXGEDDSJLN-DEDYPNTBSA-N 0 1 423.564 2.456 40 30 HEEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308479 559145187 /nfs/dbraw/zinc/14/51/87/559145187.db2.gz XWRRBLYOSOBOPC-BCJDZXADSA-N 0 1 403.407 2.220 40 30 HEEBMN C=CCOc1c(I)cc(/C=C2\NC(=O)NC2=O)cc1OC ZINC000409044070 560669283 /nfs/dbraw/zinc/66/92/83/560669283.db2.gz ASLFTGXLUBWDBP-POHAHGRESA-N 0 1 400.172 2.045 40 30 HEEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cn1 ZINC000408740089 557805935 /nfs/dbraw/zinc/80/59/35/557805935.db2.gz DFDVCDWQSQERQH-KEGHGJGQSA-N 0 1 418.822 2.105 40 30 HEEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000101315697 559145921 /nfs/dbraw/zinc/14/59/21/559145921.db2.gz CPHOCKDEGAQCIH-VDJZKRNCSA-N 0 1 419.406 2.100 40 30 HEEBMN N#Cc1cc(F)ccc1CN1CCC[C@@]12CCCN(C(=O)CN1CCOCC1)CC2 ZINC000585100826 568742220 /nfs/dbraw/zinc/74/22/20/568742220.db2.gz YCZDAQWBUCJMJR-HSZRJFAPSA-N 0 1 414.525 2.377 40 30 HEEBMN COc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(C)S3)cc2)cc1 ZINC000009090312 569391617 /nfs/dbraw/zinc/39/16/17/569391617.db2.gz VOOXTCSQJDSETE-MKFNJMOCSA-N 0 1 419.484 2.404 40 30 HEEBMN S=C(N/N=C/c1cccc(I)c1)N[C@@H]1CN2CCC1CC2 ZINC000001657165 557279067 /nfs/dbraw/zinc/27/90/67/557279067.db2.gz QULKJIHFOQCTDU-IREQLNLFSA-N 0 1 414.316 2.183 40 30 HEEBMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1cccnc1 ZINC000006445278 560630550 /nfs/dbraw/zinc/63/05/50/560630550.db2.gz OCCFRRPLESKWSQ-KRWDZBQOSA-N 0 1 402.834 2.322 40 30 HEEBMN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=C[C@@H]2C=CC=C[C@H]2OC1=O ZINC000013479941 560811374 /nfs/dbraw/zinc/81/13/74/560811374.db2.gz YUOBGOCQLVNGOI-DOTOQJQBSA-N 0 1 421.434 2.364 40 30 HEEBMN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=C[C@H]2C=CC=C[C@H]2OC1=O ZINC000013479942 560811386 /nfs/dbraw/zinc/81/13/86/560811386.db2.gz YUOBGOCQLVNGOI-NVXWUHKLSA-N 0 1 421.434 2.364 40 30 HEEBMN C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC ZINC000013426468 560811389 /nfs/dbraw/zinc/81/13/89/560811389.db2.gz SYHREAUOMGQLJL-AQTBWJFISA-N 0 1 420.421 2.345 40 30 HEEBMN N#Cc1cc(CN2CC[C@@]3(C2)COCc2cnc(N4CCCC4=O)nc23)ccc1F ZINC000247646417 559089603 /nfs/dbraw/zinc/08/96/03/559089603.db2.gz KIMRHZKWGSFPMB-JOCHJYFZSA-N 0 1 407.449 2.288 40 30 HEEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000101315693 559145924 /nfs/dbraw/zinc/14/59/24/559145924.db2.gz CPHOCKDEGAQCIH-NKTAYWHGSA-N 0 1 419.406 2.100 40 30 HEEBMN N#Cc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3CN2C(=O)NC2CCCCC2)cc1 ZINC000015676162 291211379 /nfs/dbraw/zinc/21/13/79/291211379.db2.gz YOCXXKCIRXQNSB-FQEVSTJZSA-N 0 1 406.490 2.367 40 30 biogenic,in-vitro HEEBMN COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c2c(O)ccc1O ZINC000004962184 557617472 /nfs/dbraw/zinc/61/74/72/557617472.db2.gz GBGWHBWKYRGXRK-CTMCQALVSA-N 0 1 405.450 2.484 40 30 HEEBMN Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cn3)C(=O)NC2=S)cc1C ZINC000408749201 557813445 /nfs/dbraw/zinc/81/34/45/557813445.db2.gz FMYCWLWQRJTJCB-IEEVUCOHSA-N 0 1 412.431 2.068 40 30 HEEBMN C=CCc1cc(CN2CCC(O)(c3cnc(OC)nc3OC)CC2)cc(OC)c1O ZINC000057743808 568495597 /nfs/dbraw/zinc/49/55/97/568495597.db2.gz VQGMMPTYRUFWTK-UHFFFAOYSA-N 0 1 415.490 2.420 40 30 HEEBMN COc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(C)S3)cc2)cc1 ZINC000014543829 559168001 /nfs/dbraw/zinc/16/80/01/559168001.db2.gz VOOXTCSQJDSETE-ZGXHQARYSA-N 0 1 419.484 2.404 40 30 HEEBMN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)C1=C[C@H]2C=CC=C[C@@H]2OC1=O ZINC000013479940 560811394 /nfs/dbraw/zinc/81/13/94/560811394.db2.gz YUOBGOCQLVNGOI-WBVHZDCISA-N 0 1 421.434 2.364 40 30 HEEBMN COC[C@@H](O)CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1 ZINC000020051565 568586696 /nfs/dbraw/zinc/58/66/96/568586696.db2.gz QBVMJQXDGPVMMA-KRWDZBQOSA-N 0 1 419.529 2.367 40 30 HEEBMN S=C(N/N=C\c1cccc(I)c1)N[C@@H]1CN2CCC1CC2 ZINC000035251727 526382318 /nfs/dbraw/zinc/38/23/18/526382318.db2.gz QULKJIHFOQCTDU-KDVQLTRESA-N 0 1 414.316 2.183 40 30 HEEBMN S=C(N/N=C/c1cccc(I)c1)N[C@H]1CN2CCC1CC2 ZINC000001657163 557279220 /nfs/dbraw/zinc/27/92/20/557279220.db2.gz QULKJIHFOQCTDU-VEJKBTLKSA-N 0 1 414.316 2.183 40 30 HEEBMN N#Cc1cc(CN2CC[C@]3(C2)COCc2cnc(N4CCCC4=O)nc23)ccc1F ZINC000247646422 559089590 /nfs/dbraw/zinc/08/95/90/559089590.db2.gz KIMRHZKWGSFPMB-QFIPXVFZSA-N 0 1 407.449 2.288 40 30 HEEBMN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O ZINC000409089423 560675190 /nfs/dbraw/zinc/67/51/90/560675190.db2.gz IKXWQWVMZGSKIQ-WQLSENKSSA-N 0 1 422.415 2.267 40 30 HEEBMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccccn1 ZINC000006447025 560630716 /nfs/dbraw/zinc/63/07/16/560630716.db2.gz QQJUVXUHEMRUQS-KRWDZBQOSA-N 0 1 402.834 2.322 40 30 HEEBMN Cc1ccc(N2C(=O)C(=CNNC(=S)Nc3ccccc3)C(=O)NC2=S)cc1 ZINC000408761874 559276320 /nfs/dbraw/zinc/27/63/20/559276320.db2.gz IBDKOTYWYQGKBQ-PZUDMAOCSA-N 0 1 411.512 2.331 40 30 HEEBMN COc1ccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)cc1[N+](=O)[O-] ZINC000013600877 560824847 /nfs/dbraw/zinc/82/48/47/560824847.db2.gz BMNJAKJVQUCCPL-DEDYPNTBSA-N 0 1 412.454 2.435 40 30 HEEBMN O=[N+]([O-])c1ccc(N2CCCC2)c(C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)c1 ZINC000032109584 527361303 /nfs/dbraw/zinc/36/13/03/527361303.db2.gz KYRQOSGNCDYILQ-UUYOSTAYSA-N 0 1 415.429 2.407 40 30 HEEBMN C=CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1OCC ZINC000409042411 560669098 /nfs/dbraw/zinc/66/90/98/560669098.db2.gz MVNKYMPGRWGCEY-YRNVUSSQSA-N 0 1 414.199 2.435 40 30 HEEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311452 559145537 /nfs/dbraw/zinc/14/55/37/559145537.db2.gz HCZLFVSLOQCRIH-FTOQEHEOSA-N 0 1 403.407 2.220 40 30 HEEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000101315700 559145917 /nfs/dbraw/zinc/14/59/17/559145917.db2.gz CPHOCKDEGAQCIH-BCJDZXADSA-N 0 1 419.406 2.100 40 30 HEEBMN