smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc1ccccc1OC)C2 ZINC000049171863 519283465 /nfs/dbraw/zinc/28/34/65/519283465.db2.gz SWRJMVOCFVPSAH-GOTSBHOMSA-N 1 0 431.580 4.754 40 30 biogenic,in-vitro IJEBRO CCOc1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 ZINC000027028130 521533851 /nfs/dbraw/zinc/53/38/51/521533851.db2.gz LZNWHFVYZUTFSX-UHFFFAOYSA-O 1 0 431.343 4.733 40 30 IJEBRO C[C@@H](NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C[N@H+](C)CC2)c1ccccc1 ZINC000020528343 525125314 /nfs/dbraw/zinc/12/53/14/525125314.db2.gz WKMYSWNNSHHJGM-GOSISDBHSA-N 1 0 442.588 4.578 40 30 IJEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OCC)cc1 ZINC000035164413 555938217 /nfs/dbraw/zinc/93/82/17/555938217.db2.gz TZAQMVGWHLQLIE-QHCPKHFHSA-N 1 0 430.589 4.662 40 30 IJEBRO N#Cc1ccnc(Nc2nc(C3CC[NH+](Cc4cnn(C5CCCC5)c4)CC3)cs2)c1 ZINC000585294531 568633220 /nfs/dbraw/zinc/63/32/20/568633220.db2.gz HVIGADQKDAKEGB-UHFFFAOYSA-N 1 0 433.585 4.845 40 30 IJEBRO C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C(C)(C)[NH2+]C(C)(C)C4)c1cccs1 ZINC000025326148 568653453 /nfs/dbraw/zinc/65/34/53/568653453.db2.gz NVZRMHKOAMYBRS-BRJLIKDPSA-N 1 0 440.598 4.501 40 30 IJEBRO O=C(c1ccccc1)c1cc(I)ccc1[N+](=O)Cc1ccccc1 ZINC000096306117 569392144 /nfs/dbraw/zinc/39/21/44/569392144.db2.gz AYFGZIZOBZQKBZ-HMAPJEAMSA-N 1 0 427.241 4.783 40 30 IJEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@H]12 ZINC000085867278 534452410 /nfs/dbraw/zinc/45/24/10/534452410.db2.gz QJALQDMFCVLXKM-PDFBARFQSA-N 1 0 438.612 4.520 40 30 IJEBRO C[N@@H+]1CCc2nc(SCC(=O)OCc3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000020458513 524002130 /nfs/dbraw/zinc/00/21/30/524002130.db2.gz JGBQFJHYGXREKU-UHFFFAOYSA-N 1 0 435.574 4.505 40 30 IJEBRO C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2cccc(C)n2)CC1 ZINC000072345270 518882457 /nfs/dbraw/zinc/88/24/57/518882457.db2.gz LMTFPTURDHOLRY-UHFFFAOYSA-N 1 0 440.591 4.579 40 30 IJEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@H]12 ZINC000085889064 534451949 /nfs/dbraw/zinc/45/19/49/534451949.db2.gz NXYQZNKEFFIDPK-PDFBARFQSA-N 1 0 438.612 4.520 40 30 IJEBRO COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N+](C)(Cc1ccccc1)CC3)OCO2 ZINC000001777827 521888716 /nfs/dbraw/zinc/88/87/16/521888716.db2.gz GKJIFNWAKLZNLW-OEXUWWALSA-O 1 0 445.539 4.615 40 30 IJEBRO CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@H+](Cc3cccc(C#N)c3)C2)cc1 ZINC000020503445 525947810 /nfs/dbraw/zinc/94/78/10/525947810.db2.gz HFWBAEQZVZJYNF-RBBKRZOGSA-N 1 0 427.573 4.728 40 30 biogenic,in-vitro IJEBRO Cc1nn(C(C)C)c(C)c1C[NH+]1CCC(c2csc(Nc3cc(C#N)ccn3)n2)CC1 ZINC000585294508 557234555 /nfs/dbraw/zinc/23/45/55/557234555.db2.gz HHACNHSRZVZEIX-UHFFFAOYSA-N 1 0 435.601 4.927 40 30 IJEBRO COc1ccc(CC[N@H+](C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC ZINC000065739555 523940045 /nfs/dbraw/zinc/94/00/45/523940045.db2.gz AREHFLBSUIDYNI-AREMUKBSSA-N 1 0 440.584 4.703 40 30 in-vitro IJEBRO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CC=C(c2ccc(Cl)cc2)CC1 ZINC000012885709 525347970 /nfs/dbraw/zinc/34/79/70/525347970.db2.gz QCNKAZWHIYYSCC-SDLUQVTBSA-N 1 0 441.999 4.956 40 30 IJEBRO COc1cccc(/N=C2\c3cc(F)cc4c3N(C2=O)C(C)(C)C=C4C[NH+]2CCCCC2)c1 ZINC000575473323 568873275 /nfs/dbraw/zinc/87/32/75/568873275.db2.gz ZYAJACQGDOFDSB-WEMUOSSPSA-N 1 0 433.527 4.963 40 30 IJEBRO C#CCOc1cccc(C[N@H+]2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c1 ZINC000057774150 518330704 /nfs/dbraw/zinc/33/07/04/518330704.db2.gz RFQMMVIMEAYNKJ-OFVILXPXSA-N 1 0 445.588 4.538 40 30 IJEBRO C#CCOc1cccc(C[NH+]2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1 ZINC000019565048 568854698 /nfs/dbraw/zinc/85/46/98/568854698.db2.gz ZDHONTXWJJBXLY-UHFFFAOYSA-N 1 0 429.442 4.942 40 30 IJEBRO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@@H+](Cc2cccc(C)c2)C1 ZINC000019234961 568853521 /nfs/dbraw/zinc/85/35/21/568853521.db2.gz NZVQETRLKXDXCZ-NDEPHWFRSA-N 1 0 440.591 4.579 40 30 IJEBRO C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CC[NH+](Cc2cccc(C)n2)CC1 ZINC000072345257 518882286 /nfs/dbraw/zinc/88/22/86/518882286.db2.gz BVFNREFSCOHQIA-UHFFFAOYSA-N 1 0 440.591 4.579 40 30 IJEBRO C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CC[NH+](Cc2ccccn2)CC1 ZINC000257214121 568921932 /nfs/dbraw/zinc/92/19/32/568921932.db2.gz CKPLWCPBGCYBBB-UHFFFAOYSA-N 1 0 431.605 4.937 40 30 IJEBRO COc1cc(CC[N@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)ccc1O ZINC000022056453 522327828 /nfs/dbraw/zinc/32/78/28/522327828.db2.gz CAAKRPRWCVWYAO-SANMLTNESA-N 1 0 440.584 4.790 40 30 in-vitro IJEBRO Cc1c2ccccc2[nH]c1C[NH+]1CCC(c2cc(Nc3ccc(C#N)nc3)nc(C)n2)CC1 ZINC000585294039 568632255 /nfs/dbraw/zinc/63/22/55/568632255.db2.gz DCJHBKZYMZUBLG-UHFFFAOYSA-N 1 0 437.551 4.965 40 30 IJEBRO C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@@H+](Cc2cccc(C)n2)C1 ZINC000019236189 568853809 /nfs/dbraw/zinc/85/38/09/568853809.db2.gz JFVCKCASJKGKPQ-MUUNZHRXSA-N 1 0 440.591 4.579 40 30 IJEBRO CC[N@H+](CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)Cc1ccc(OC)cc1 ZINC000022059075 520295961 /nfs/dbraw/zinc/29/59/61/520295961.db2.gz ACFBHRDVWZCUKG-MUUNZHRXSA-N 1 0 449.591 4.532 40 30 in-vitro IJEBRO C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@@H+](Cc2cccc(C)n2)C1 ZINC000019236188 568853801 /nfs/dbraw/zinc/85/38/01/568853801.db2.gz JFVCKCASJKGKPQ-NDEPHWFRSA-N 1 0 440.591 4.579 40 30 IJEBRO C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CC[NH+](Cc2ccncc2)CC1 ZINC000257234399 568921919 /nfs/dbraw/zinc/92/19/19/568921919.db2.gz GTIVYPUVIQQHMF-UHFFFAOYSA-N 1 0 431.605 4.937 40 30 IJEBRO C#CCOc1cccc(C[N@H+]2CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)c1 ZINC000227306179 569183200 /nfs/dbraw/zinc/18/32/00/569183200.db2.gz RFQMMVIMEAYNKJ-SQJMNOBHSA-N 1 0 445.588 4.538 40 30 IJEBRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2 ZINC000012659529 520642748 /nfs/dbraw/zinc/64/27/48/520642748.db2.gz BCSKVRAVCGLWAX-DHAZPCEWSA-N 1 0 434.641 4.579 40 30 IJEBRO C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CC[NH+](Cc2ccccn2)CC1 ZINC000257232266 556709397 /nfs/dbraw/zinc/70/93/97/556709397.db2.gz GKBPNFSIGMFSTR-UHFFFAOYSA-N 1 0 425.576 4.876 40 30 IJEBRO CCCCn1cc(C[NH+]2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)c(C)n1 ZINC000585295341 568632666 /nfs/dbraw/zinc/63/26/66/568632666.db2.gz VWESEBBFACFYPU-UHFFFAOYSA-N 1 0 435.601 4.838 40 30 IJEBRO C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@@H+](Cc2cccc(Cl)c2)C1 ZINC000019014209 568852796 /nfs/dbraw/zinc/85/27/96/568852796.db2.gz DXSVVXQIQDADHH-MHZLTWQESA-N 1 0 443.978 4.586 40 30 IJEBRO Cc1cc2c(c3c1C(=O)/C(=C/c1ccco1)O3)CN(C[C@@H]1CCC[N@@H+]3CCCC[C@H]13)CO2 ZINC000032502309 569461914 /nfs/dbraw/zinc/46/19/14/569461914.db2.gz KTDDRKXHYSUAPM-GDWUGHFKSA-N 1 0 434.536 4.621 40 30 IJEBRO C=CCn1ncc(C[N@@H+]2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C ZINC000019219912 568853825 /nfs/dbraw/zinc/85/38/25/568853825.db2.gz VCSLNEYSIFFOQV-IBGZPJMESA-N 1 0 444.501 4.684 40 30 IJEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@H]12 ZINC000085889069 534451302 /nfs/dbraw/zinc/45/13/02/534451302.db2.gz NXYQZNKEFFIDPK-UVNKEFLNSA-N 1 0 438.612 4.520 40 30 IJEBRO COc1ccc(/C(C)=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC ZINC000021486451 523360216 /nfs/dbraw/zinc/36/02/16/523360216.db2.gz RXFUNBUIOBCEFM-TURZUDJPSA-N 1 0 427.548 4.815 40 30 IJEBRO CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3cccc(C#N)c3)C2)cc1 ZINC000020503249 525946948 /nfs/dbraw/zinc/94/69/48/525946948.db2.gz JYGPRMBZNFBKTI-RBBKRZOGSA-N 1 0 427.573 4.728 40 30 biogenic,in-vitro IJEBRO Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2CCOCc2ccccc2)n1 ZINC000585294456 568633240 /nfs/dbraw/zinc/63/32/40/568633240.db2.gz RQJWNUCKRHXCOI-XMMPIXPASA-N 1 0 428.540 4.539 40 30 IJEBRO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@@H+](Cc2cccc(C)c2)C1 ZINC000019234962 518923966 /nfs/dbraw/zinc/92/39/66/518923966.db2.gz NZVQETRLKXDXCZ-MUUNZHRXSA-N 1 0 440.591 4.579 40 30 IJEBRO CC(C)(O)C#Cc1ccc(C[N@H+]2C[C@@H](c3ccccc3)[C@H](c3cc(C(F)F)n[nH]3)C2)cc1 ZINC000072395571 519331526 /nfs/dbraw/zinc/33/15/26/519331526.db2.gz QHWGSMFABNLENG-FCHUYYIVSA-N 1 0 435.518 4.853 40 30 IJEBRO COc1ccc([C@H]2C[C@](O)(C#Cc3ccccc3)[C@@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000013371125 525428538 /nfs/dbraw/zinc/42/85/38/525428538.db2.gz HMDKFBMFWMDKHX-PCULNXKLSA-N 1 0 427.544 4.898 40 30 IJEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OCC)cc1 ZINC000035164410 555938271 /nfs/dbraw/zinc/93/82/71/555938271.db2.gz TZAQMVGWHLQLIE-HSZRJFAPSA-N 1 0 430.589 4.662 40 30 IJEBRO C#CCOc1ccc(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1 ZINC000019450330 568854113 /nfs/dbraw/zinc/85/41/13/568854113.db2.gz SJVJPRAUDOANJU-UHFFFAOYSA-N 1 0 441.579 4.751 40 30 IJEBRO C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@@H+](Cc2cccc(Cl)c2)C1 ZINC000019014211 568853201 /nfs/dbraw/zinc/85/32/01/568853201.db2.gz DXSVVXQIQDADHH-HHHXNRCGSA-N 1 0 443.978 4.586 40 30 IJEBRO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@@H+](Cc2cccc(C)n2)C1 ZINC000019236194 568853592 /nfs/dbraw/zinc/85/35/92/568853592.db2.gz NBEDSNMSKJTAMX-NDEPHWFRSA-N 1 0 440.591 4.579 40 30 IJEBRO C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CC[NH+](Cc2ccccn2)CC1 ZINC000257234100 568921906 /nfs/dbraw/zinc/92/19/06/568921906.db2.gz GSCXTQYNFLCKCV-UHFFFAOYSA-N 1 0 431.605 4.937 40 30 IJEBRO CC[N@H+](CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1)Cc1ccc(OC)cc1 ZINC000022059071 520296135 /nfs/dbraw/zinc/29/61/35/520296135.db2.gz ACFBHRDVWZCUKG-NDEPHWFRSA-N 1 0 449.591 4.532 40 30 in-vitro IJEBRO CCCCCCCCCCCCCCCCCCOC[C@H](O)C[NH+](CCO)CCO ZINC000104209395 557322273 /nfs/dbraw/zinc/32/22/73/557322273.db2.gz NPAFRUVKWZYHBA-RUZDIDTESA-N 1 0 431.702 4.912 40 30 IJEBRO COc1cc(CC[N@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)ccc1O ZINC000022056448 522327779 /nfs/dbraw/zinc/32/77/79/522327779.db2.gz CAAKRPRWCVWYAO-AREMUKBSSA-N 1 0 440.584 4.790 40 30 in-vitro IJEBRO C#CCOc1ccccc1C[NH+]1CCC(c2nc(NC(C)C)ncc2-c2cccnc2)CC1 ZINC000019450342 568854018 /nfs/dbraw/zinc/85/40/18/568854018.db2.gz CAOIWOYQLDONBM-UHFFFAOYSA-N 1 0 441.579 4.751 40 30 IJEBRO C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc1ccc(OC)cc1)C2 ZINC000049171860 519282062 /nfs/dbraw/zinc/28/20/62/519282062.db2.gz YMMZNDPQRGEIPV-ZEQRLZLVSA-N 1 0 431.580 4.754 40 30 biogenic,in-vitro IJEBRO C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CC[NH+](Cc2ccccn2)CC1 ZINC000257305091 556717771 /nfs/dbraw/zinc/71/77/71/556717771.db2.gz SOKGMSXXDCTFRH-UHFFFAOYSA-N 1 0 425.576 4.876 40 30 IJEBRO C=CCn1nc(C)c(-c2cc(C(=O)Nc3ccc(C[NH+]4CCCCCC4)cc3)n[nH]2)c1C ZINC000019578223 568854507 /nfs/dbraw/zinc/85/45/07/568854507.db2.gz JMUOCHKHCCSIJL-UHFFFAOYSA-N 1 0 432.572 4.704 40 30 IJEBRO O=[N+]([O-])c1cc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)ccc1Cl ZINC000012465023 527325668 /nfs/dbraw/zinc/32/56/68/527325668.db2.gz OUAAZFLOWQCWRL-QQXSKIMKSA-N 1 0 432.911 4.970 40 30 IJEBRO C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1C#N ZINC000408750475 569286672 /nfs/dbraw/zinc/28/66/72/569286672.db2.gz NPTHOXKHWXBFDS-UHFFFAOYSA-N 1 0 445.573 4.994 40 30 IJEBRO CCOc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC ZINC000012466883 520857496 /nfs/dbraw/zinc/85/74/96/520857496.db2.gz XQDQCEMJYLQKKO-USHMODERSA-N 1 0 427.548 4.815 40 30 IJEBRO O[C@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100238891 526278863 /nfs/dbraw/zinc/27/88/63/526278863.db2.gz IJGVHZVDCPQQGG-JTQLQIEISA-N 1 0 433.261 4.631 40 30 IJEBRO Oc1ccc(Br)cc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000013940990 556338297 /nfs/dbraw/zinc/33/82/97/556338297.db2.gz SEDLFKFFXOJHFA-QQXSKIMKSA-N 1 0 448.364 4.876 40 30 IJEBRO C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CC[NH+](Cc2cccnc2)CC1 ZINC000019700465 569327124 /nfs/dbraw/zinc/32/71/24/569327124.db2.gz HMMOKICTOFHVFK-UHFFFAOYSA-N 1 0 425.576 4.876 40 30 IJEBRO CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc1ccccc1OC)C2 ZINC000049171727 519346757 /nfs/dbraw/zinc/34/67/57/519346757.db2.gz QWZYJHOZIHZPAZ-ZEQRLZLVSA-N 1 0 443.591 4.591 40 30 biogenic,in-vitro IJEBRO C=CCOc1c(Cl)cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000016195410 557470874 /nfs/dbraw/zinc/47/08/74/557470874.db2.gz NGYDSYWPACEQEW-UHFFFAOYSA-N 1 0 426.300 4.677 40 30 IJEBRO CCCn1c(C)cc(C[N@@H+]2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1C ZINC000585295297 569583905 /nfs/dbraw/zinc/58/39/05/569583905.db2.gz TZKQPUBOSBSRNT-IBGZPJMESA-N 1 0 434.613 5.361 40 30 IJEBRO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000013564804 520600181 /nfs/dbraw/zinc/60/01/81/520600181.db2.gz CXURHUIOIMJFBN-IBGZPJMESA-N 1 0 432.973 4.712 40 30 IJEBRO N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](Cc3cnc4ccccc4c3)C2)c1 ZINC000020503308 526694366 /nfs/dbraw/zinc/69/43/66/526694366.db2.gz FCKLPIYAAGMNOE-XUZZJYLKSA-N 1 0 432.527 4.554 40 30 biogenic,in-vitro IJEBRO O=[N+]([O-])c1ccc(Cl)c(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000012465291 527355865 /nfs/dbraw/zinc/35/58/65/527355865.db2.gz IWGKZMLRJNEDEM-QQXSKIMKSA-N 1 0 432.911 4.970 40 30 IJEBRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000008829046 556849554 /nfs/dbraw/zinc/84/95/54/556849554.db2.gz OSRZCDWQVLUUNG-UHFFFAOYSA-N 1 0 440.613 4.780 40 30 IJEBRO N#Cc1ccc(Nc2cccc(C3CC[NH+](Cc4cccn4-c4ccccn4)CC3)n2)cn1 ZINC000585294053 568632355 /nfs/dbraw/zinc/63/23/55/568632355.db2.gz NETCFJRUCDGWGP-UHFFFAOYSA-N 1 0 435.535 4.657 40 30 IJEBRO COc1ccc2[nH]c(CN3CCC[C@@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585295177 568633540 /nfs/dbraw/zinc/63/35/40/568633540.db2.gz OLIMPXZJDSQDLR-OAQYLSRUSA-N 1 0 430.537 4.980 40 30 IJEBRO COc1ccc([C@H]2C[C@](O)(C#Cc3ccccc3)[C@@H](C)[C@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000101170115 557120795 /nfs/dbraw/zinc/12/07/95/557120795.db2.gz HMDKFBMFWMDKHX-XWARINQRSA-N 1 0 427.544 4.898 40 30 IJEBRO CCCCc1nc(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c[nH]1 ZINC000585295004 568633583 /nfs/dbraw/zinc/63/35/83/568633583.db2.gz XURSCOATUPRUAO-QFIPXVFZSA-N 1 0 430.560 4.588 40 30 IJEBRO N#Cc1cc(N)c(N2CC[NH+](Cc3ccccc3)CC2)n1Cc1ccc(Cl)cc1Cl ZINC000225872176 569409514 /nfs/dbraw/zinc/40/95/14/569409514.db2.gz RLNNJBORZANCKO-UHFFFAOYSA-N 1 0 440.378 4.619 40 30 IJEBRO C=CCn1ncc(C[N@@H+]2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C ZINC000019219915 568853735 /nfs/dbraw/zinc/85/37/35/568853735.db2.gz VCSLNEYSIFFOQV-LJQANCHMSA-N 1 0 444.501 4.684 40 30 IJEBRO O[C@@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100238888 557384680 /nfs/dbraw/zinc/38/46/80/557384680.db2.gz IJGVHZVDCPQQGG-SNVBAGLBSA-N 1 0 433.261 4.631 40 30 IJEBRO N#Cc1ccc(Nc2cccc(C3CC[NH+](Cc4cnn(C5CCCC5)c4)CC3)n2)cn1 ZINC000585293601 568633166 /nfs/dbraw/zinc/63/31/66/568633166.db2.gz JOEIFRYBOWWJGG-UHFFFAOYSA-N 1 0 427.556 4.783 40 30 IJEBRO Cc1nc2sccn2c1CN1CCCC[C@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293689 568633300 /nfs/dbraw/zinc/63/33/00/568633300.db2.gz JVQIFGDRGYIKSJ-FQEVSTJZSA-N 1 0 444.568 4.540 40 30 IJEBRO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@@H+](Cc2cccc(C)n2)C1 ZINC000019236195 568853764 /nfs/dbraw/zinc/85/37/64/568853764.db2.gz NBEDSNMSKJTAMX-MUUNZHRXSA-N 1 0 440.591 4.579 40 30 IJEBRO C#CCOc1cccc(C[N@H+]2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c1 ZINC000057774155 518331026 /nfs/dbraw/zinc/33/10/26/518331026.db2.gz RFQMMVIMEAYNKJ-BWKNWUBXSA-N 1 0 445.588 4.538 40 30 IJEBRO CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc1ccc(OC)cc1)C2 ZINC000049171725 519347460 /nfs/dbraw/zinc/34/74/60/519347460.db2.gz VVWASCOIHMFTSY-DQEYMECFSA-N 1 0 443.591 4.591 40 30 biogenic,in-vitro IJEBRO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000013564805 520603108 /nfs/dbraw/zinc/60/31/08/520603108.db2.gz CXURHUIOIMJFBN-LJQANCHMSA-N 1 0 432.973 4.712 40 30 IJEBRO CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CC(=O)O[C@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2 ZINC000012659530 520685521 /nfs/dbraw/zinc/68/55/21/520685521.db2.gz BCSKVRAVCGLWAX-OFYKJPIQSA-N 1 0 434.641 4.579 40 30 IJEBRO C[C@H](NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C[N@H+](C)CC2)c1ccccc1 ZINC000020528345 524975805 /nfs/dbraw/zinc/97/58/05/524975805.db2.gz WKMYSWNNSHHJGM-SFHVURJKSA-N 1 0 442.588 4.578 40 30 IJEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CC=C(c2ccc(Cl)cc2)CC1 ZINC000012885702 525348019 /nfs/dbraw/zinc/34/80/19/525348019.db2.gz QCNKAZWHIYYSCC-WJXVZKHPSA-N 1 0 441.999 4.956 40 30 IJEBRO C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CC[NH+](Cc2ccncc2)CC1 ZINC000257261865 568921889 /nfs/dbraw/zinc/92/18/89/568921889.db2.gz LJBHFWQXUZOWBH-UHFFFAOYSA-N 1 0 431.605 4.937 40 30 IJEBRO CCCn1c(C)cc(C[N@@H+]2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1C ZINC000585295298 569583908 /nfs/dbraw/zinc/58/39/08/569583908.db2.gz TZKQPUBOSBSRNT-LJQANCHMSA-N 1 0 434.613 5.361 40 30 IJEBRO C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CC[NH+](Cc2ccncc2)CC1 ZINC000257220580 556707882 /nfs/dbraw/zinc/70/78/82/556707882.db2.gz DLGYLIXPFJPQEZ-UHFFFAOYSA-N 1 0 425.576 4.876 40 30 IJEBRO CCCCCCCCCCCCCCCCCCOC[C@@H](O)C[NH+](CCO)CCO ZINC000104209401 557322216 /nfs/dbraw/zinc/32/22/16/557322216.db2.gz NPAFRUVKWZYHBA-VWLOTQADSA-N 1 0 431.702 4.912 40 30 IJEBRO Cc1cc2c(cc1C[NH+]1CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC1)OCO2 ZINC000585295185 568632668 /nfs/dbraw/zinc/63/26/68/568632668.db2.gz OYNJGMDYJIOHHU-UHFFFAOYSA-N 1 0 433.537 4.570 40 30 IJEBRO Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2CCOCc2ccccc2)n1 ZINC000585294455 557234522 /nfs/dbraw/zinc/23/45/22/557234522.db2.gz RQJWNUCKRHXCOI-DEOSSOPVSA-N 1 0 428.540 4.539 40 30 IJEBRO Cn1cc(C[NH+]2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)c2cc(F)ccc21 ZINC000585294409 569585036 /nfs/dbraw/zinc/58/50/36/569585036.db2.gz DZRVIQHLJXICBC-UHFFFAOYSA-N 1 0 446.555 5.164 40 30 IJEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@H]12 ZINC000085867284 534452143 /nfs/dbraw/zinc/45/21/43/534452143.db2.gz QJALQDMFCVLXKM-UVNKEFLNSA-N 1 0 438.612 4.520 40 30 IJEBRO COc1ccc(CC[N@H+](C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC ZINC000065739557 523941336 /nfs/dbraw/zinc/94/13/36/523941336.db2.gz AREHFLBSUIDYNI-SANMLTNESA-N 1 0 440.584 4.703 40 30 in-vitro IJEBRO Cc1cc[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)c(C)c1 ZINC000034859472 525700711 /nfs/dbraw/zinc/70/07/11/525700711.db2.gz DBPJUKLLFBXBHQ-GFMRDNFCSA-N 1 0 440.867 4.577 40 30 IJEBRO COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N+](C)(Cc1ccccc1)CC3)OCO2 ZINC000001777829 556797735 /nfs/dbraw/zinc/79/77/35/556797735.db2.gz GKJIFNWAKLZNLW-CTLOQAHHSA-O 1 0 445.539 4.615 40 30 IJEBRO C#CCOc1cccc(C[N@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)c1 ZINC000227306170 569183207 /nfs/dbraw/zinc/18/32/07/569183207.db2.gz RFQMMVIMEAYNKJ-PXDATVDWSA-N 1 0 445.588 4.538 40 30 IJEBRO