Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:4:219539:224681
|
Cn1nc(C2CC2)cc1N1CCN(C(=O)c2ccccc2-c2ccc(C(=O)N3CCCCC3)c(F)c2)CC1
|
KDWNSNVINKGFEN-UHFFFAOYSA-N
|
rxn:4:219630:224865
|
CCS(=O)(=O)N1CCC(c2n[nH]c3c(C#N)cc(-c4ccc(CCN5CCCCC5)cc4)cc23)CC1
|
WTMVALALQJGBSG-UHFFFAOYSA-N
|
rxn:4:219639:223936
|
CC(C)(C)OC(=O)N1CCC(c2nc3ccc(-c4cc5c(F)cccc5n4C(=O)OC(C)(C)C)cn3n2)C1
|
CLQNBPYZPLDNTC-UHFFFAOYSA-N
|
rxn:4:219687:222815
|
CC(C)C(=O)NS(=O)(=O)c1ccc(-c2ccc3nnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2)cc1
|
IGSLKEBWULDLAW-UHFFFAOYSA-N
|
rxn:4:219697:224244
|
CC1CCN(C(=O)c2cc(-c3ccc(CC(=O)N4Cc5cnc(N6CCOCC6)nc5C4)cc3)ccc2Cl)CC1
|
FFENVCUTIGQVEV-UHFFFAOYSA-N
|
rxn:4:219707:226371
|
Cc1cc(N2CCCC2)ncc1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F
|
MEFLRDKDZLWOFP-UHFFFAOYSA-N
|
rxn:4:219762:223252
|
CC(=O)C1=C(c2ccc(-c3cc(F)c4c(c3)NCCO4)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1
|
HWSBUWYPMYUBKG-UHFFFAOYSA-N
|
rxn:4:219762:227739
|
CC(=O)C1=C(c2ccc(-c3cnc(C(F)(F)F)c(C)c3)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1
|
LZYKYUGGCLRLIP-UHFFFAOYSA-N
|
rxn:4:219762:228476
|
CC(=O)C1=C(c2ccc(-c3cccnc3C(F)(F)F)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1
|
FPFPIJIJBNWXEQ-UHFFFAOYSA-N
|
rxn:4:219840:223698
|
O=S(=O)(c1cc(-c2cnc(N3CCN(CCF)CC3)nc2)ccc1OC(F)(F)F)N1CCCC1
|
VGRITCIKIGMKGI-UHFFFAOYSA-N
|
rxn:4:219891:223659
|
CN1CCC(N2CC(Cn3cc(-c4cnn(CC5CCN(C(=O)OC(C)(C)C)CC5)c4)cn3)C2)C1=O
|
JWFFMADMSUFFNA-UHFFFAOYSA-N
|
rxn:4:219934:225947
|
CN1CCN(c2ncc(-c3cnc(N4CCOC(C(=O)N5CCCC5)C4)nc3)cn2)CC1
|
XTVVVKSMTNJMCN-UHFFFAOYSA-N
|
rxn:4:219936:223712
|
COc1ccc(-c2ccc(N3CCN(Cc4nnc(C)o4)CC3)cc2)cc1C12CC3CC(CC(C3)C1)C2
|
VBYPQBNNRCRNMO-UHFFFAOYSA-N
|
rxn:4:219954:223569
|
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)c(-c3cncc(C(=O)N4CCCCC4c4ccnn4C)c3)cnc21
|
GVDYZJARYKVYET-UHFFFAOYSA-N
|
rxn:4:219988:222471
|
COC(=O)c1ccc(NCc2ccccc2-c2cnc(N3CCCC(C(=O)N4CCOCC4)C3)nc2)cc1
|
NLPIFVKDCGFXKA-UHFFFAOYSA-N
|
rxn:4:219988:223165
|
CC(=O)Nc1ccc(-c2cnc(N3CCCC(C(=O)N4CCOCC4)C3)nc2)c(Cl)c1C
|
YTCHEAMYPNCZLL-UHFFFAOYSA-N
|
rxn:4:219991:222500
|
CN1C(=O)CN(C2CCN(C(=O)c3cncc(-c4cc(C(=O)NCc5ccc(F)cc5)ccc4F)c3)CC2)C1=O
|
XPPXSVCXOYMFRM-UHFFFAOYSA-N
|
rxn:4:220137:223928
|
CC(C)(C)OC(=O)N1CCc2ncc(-c3ccc4nc(N5CCN(S(=O)(=O)C6CC6)CC5)ncc4c3)cc2C1
|
RBYJIOGJHGYYCN-UHFFFAOYSA-N
|
rxn:4:220205:222705
|
O=C(C1CN(c2ncc3cc(-c4cc(C5CCNCC5)cc(C(F)(F)F)c4)ccc3n2)CCO1)N1CCOCC1
|
HPJSRVIEKSVQRA-UHFFFAOYSA-N
|
rxn:4:220223:223474
|
CC1CCN(C(=O)c2nnn3c2COC(c2ccc(-c4ccc(OCc5ccccc5)c(C56CC7CC(CC(C7)C5)C6)c4)cc2)C3)CC1
|
WGBZKCMCUXVOIK-UHFFFAOYSA-N
|
rxn:4:220239:225106
|
CCN(CC)C(=O)c1ccc(-c2c3c(nn2Cc2ccccc2)C(=O)N([C@H]2COc4ccccc4N(C)C2=O)CC3)cc1Cl
|
COINQNFQYBBPTL-NDEPHWFRSA-N
|
rxn:4:220405:222393
|
O=C(N[C@H]1CC[C@H](O)CC1)c1cccc(-c2cnc(N3CCC(N4CCOC4=O)C3)nc2)c1
|
XKZVYNCKNMRMQT-HBCBNPTOSA-N
|
rxn:4:220425:222521
|
Cc1nc(N2CCN(C)CC2)c(C#N)c(C)c1-c1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
|
NOERWFUKRSVNAX-UHFFFAOYSA-N
|
rxn:4:220429:223726
|
CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCCN(C5CCOC5)CC4)nc3)c(F)c2)CC1
|
DOKFICSLKWTXCQ-OOZDBRQBSA-N
|
rxn:4:220430:222776
|
OC1CCN(Cc2ccc(-c3cnc(N4CCCN(C5CCSC5)CC4)nc3)c(F)c2)CC1
|
ACLQWDBGCRZIMX-UHFFFAOYSA-N
|
rxn:4:220430:222779
|
CC(C)(C)OC(=O)NCc1cnccc1-c1cnc(N2CCCN(C3CCSC3)CC2)nc1
|
DEYGBUIKQHMNOG-UHFFFAOYSA-N
|
rxn:4:220430:222889
|
Fc1cc(CN2CCNCC2)cc(-c2cnc(N3CCCN(C4CCSC4)CC3)nc2)c1
|
BRNQTRRNZPICBO-UHFFFAOYSA-N
|
rxn:4:220546:222537
|
c1nc2c(c(N3CCN(c4ccc(-c5cc(C6CCCC6)nc(C6CCCNC6)c5)cc4)CC3)n1)CCC2
|
LWUGQPZKYCVOFA-UHFFFAOYSA-N
|
rxn:4:220547:224702
|
Cc1cc(C)cc(N2C(=O)C3N=NN(c4ccc(-c5cc(F)c(OC6CCCC6)c(F)c5C)c(C)c4)C3C2=O)c1
|
FUQCTFKEWJOHSS-UHFFFAOYSA-N
|
rxn:4:221106:224199
|
COc1nccnc1N(C)CC1CCN(C(=O)c2cncc(-c3ccc(CN4CCN(C(C)=O)CC4)cc3)c2)CC1
|
KOONJTGTHFIQHX-UHFFFAOYSA-N
|
rxn:4:221110:228866
|
COCc1noc(C)c1-c1cnc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)nc1
|
AHZBTRSOEMURCD-UHFFFAOYSA-N
|
rxn:4:221128:222826
|
CCOC(=O)C1CCCN(c2nc3c(S(=O)(=O)c4ccc(-c5cccc(S(=O)(=O)N6CCNCC6)c5)cc4)nnn3c3ccccc23)C1
|
HDRWYBQXXTTWME-UHFFFAOYSA-N
|
rxn:4:221169:224761
|
Cn1cc(S(=O)(=O)N2CCCC(COc3ncc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)cn3)C2)cn1
|
CCJCRRCOIUDJDG-UHFFFAOYSA-N
|
rxn:4:221172:225898
|
Cn1nc(C(=O)N2CCC(COc3ncc(-c4cnn(CCN5CCOCC5)c4)cn3)CC2)ccc1=O
|
KHZPWLKJJNNATF-UHFFFAOYSA-N
|
rxn:4:221173:222682
|
COc1cccc(-c2cnc(OCC3CCCN(C(=O)c4ccc(=O)n(C)n4)C3)nc2)c1NC(=O)OC(C)(C)C
|
BBVXKHAJAIPZIO-UHFFFAOYSA-N
|
rxn:4:221175:226491
|
CCN1CCN(C(=O)N2CCC(Oc3ncc(-c4cc(Cl)cc(OCCOC)c4)cn3)C2)C(=O)C1=O
|
TYUUYNKFNZRBOK-UHFFFAOYSA-N
|
rxn:4:221175:228015
|
CCN1CCN(C(=O)N2CCC(Oc3ncc(-c4cccc(Cl)c4C4CC4)cn3)C2)C(=O)C1=O
|
XWNPQPBFKVEJKQ-UHFFFAOYSA-N
|
rxn:4:221175:229081
|
CCN1CCN(C(=O)N2CCC(Oc3ncc(-c4ccc(N(C)C)s4)cn3)C2)C(=O)C1=O
|
MEEFYRYUSSGFOE-UHFFFAOYSA-N
|
rxn:4:221230:222722
|
N#Cc1cc2c(nc1N1CCCC(COc3ncc(-c4cccc(S(=O)(=O)N5CCC(O)CC5)c4)cn3)C1)CCC2
|
CYZAHUDZRRIATE-UHFFFAOYSA-N
|
rxn:4:221232:222607
|
CS(=O)(=O)N1CCC(Nc2ccc(-c3cnc(OCC4CCCN(c5nc6c(cc5C#N)COCC6)C4)nc3)cc2)CC1
|
RQFIPUTXBKYFLW-UHFFFAOYSA-N
|
rxn:4:221232:222634
|
N#Cc1cc2c(nc1N1CCCC(COc3ncc(-c4ccc(OCCNC5CCCC5)c(F)c4)cn3)C1)CCOC2
|
MGJYXKBSOJLPAV-UHFFFAOYSA-N
|
rxn:4:221395:223786
|
CN1CCN(CCCOc2ccc(-c3cnc(N4CCC(Cn5cnc(C6CC6)cc5=O)CC4)nc3)cc2Cl)CC1
|
QWHFOEWZOLNECM-UHFFFAOYSA-N
|
rxn:4:221413:225716
|
COCCOCc1cc(F)ccc1-c1ccc(C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)o1
|
KPDFHULLPOYUJO-UHFFFAOYSA-N
|
rxn:4:221418:223638
|
Cc1ccccc1-c1ccc(N2CCN(C(=O)c3cncc(-c4cccc(C5CCCN(C(=O)OC(C)(C)C)C5)c4)c3)CC2)nn1
|
WSVJMBZYIORHNE-UHFFFAOYSA-N
|
rxn:4:221422:222838
|
CC(C)(C)C(=O)NCc1ccc(-c2ccc(Cl)c(C(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)c2)cc1
|
ULNQIRLKAUNTIM-UHFFFAOYSA-N
|
rxn:4:221425:226652
|
Cc1cc(-c2cccc(CN3CCN(c4nccc(N5CCOCC5)n4)CC3)c2)n(C2CCCCO2)n1
|
KGTFHGVWTFMYLG-UHFFFAOYSA-N
|
rxn:4:221433:223693
|
Cc1cc(N2CCCC2)nc(N2CCN(C(=O)c3ccc(-c4cc(O[Si](C)(C)C(C)(C)C)cc(C(F)(F)F)c4F)cc3)CC2)n1
|
HQZONCMNRRSSBQ-UHFFFAOYSA-N
|
rxn:4:221433:224563
|
Cc1ccc(-c2ccc(C(=O)N3CCN(c4nc(C)cc(N5CCCC5)n4)CC3)cc2)c(O[Si](C)(C)C(C)(C)C)c1
|
UAJJLQLKGYXDNL-UHFFFAOYSA-N
|
rxn:4:221439:227114
|
Cc1cc(C2CC2)cc(-c2ccc(Cl)c(C(=O)N3CCN(c4ccc(N5CCCCC5)nn4)CC3)c2)c1Cl
|
KXMFFDWFRCHQBZ-UHFFFAOYSA-N
|
rxn:4:221439:227121
|
CC(C)(C)c1ccc(-c2ccc(Cl)c(C(=O)N3CCN(c4ccc(N5CCCCC5)nn4)CC3)c2)c(Cl)c1
|
BYGMVIAXLFQRGW-UHFFFAOYSA-N
|
rxn:4:221440:227121
|
Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C(C)(C)C)cc4Cl)cc3)CC2)n1
|
NRGYKYQHYMNJCZ-UHFFFAOYSA-N
|
rxn:4:221440:227249
|
CCCOc1ccc(Cl)c(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCC5)n4)CC3)cc2)c1
|
AOMKAKCZLFKGEA-UHFFFAOYSA-N
|
rxn:4:221440:227250
|
CCCOc1cc(Cl)ccc1-c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1
|
SHDZGAVXEBVCKZ-UHFFFAOYSA-N
|
rxn:4:221440:227258
|
CCCOc1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCC5)n4)CC3)cc2)c(F)c1
|
YKVTUIBKVBMQFI-UHFFFAOYSA-N
|
rxn:4:221440:227259
|
COc1ccc(CSC)cc1-c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1
|
GFCRUULVSHSFLZ-UHFFFAOYSA-N
|
rxn:4:221440:227261
|
CCCOc1ccc(F)c(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCC5)n4)CC3)cc2)c1
|
CBVMOKALCRPMFN-UHFFFAOYSA-N
|
rxn:4:221442:224614
|
Cc1nc(N2CCOCC2)cc(N2CCN(Cc3ccccc3-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)CC2)n1
|
KSBHABUXZSWOBG-UHFFFAOYSA-N
|
rxn:4:221449:227114
|
Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C5CC5)cc(C)c4Cl)cc3)CC2)n1
|
USXZAERFSVZCBI-UHFFFAOYSA-N
|
rxn:4:221449:227118
|
Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(Cl)cc(C5CC5)c4C)cc3)CC2)n1
|
ICLRWDOFOPTYKM-UHFFFAOYSA-N
|
rxn:4:221455:223734
|
CC(C)(C)c1ccc(COc2ccc(-c3ccc(C(=O)N4CCN(c5ccc(N6CCCCCC6)nn5)CC4)cc3)cc2)cc1
|
WOBNXMIMDQSGMO-UHFFFAOYSA-N
|
rxn:4:221455:227116
|
Cc1c(Cl)cc(C2CC2)cc1-c1ccc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1
|
NMZNRMWVPFINGX-UHFFFAOYSA-N
|
rxn:4:221456:227249
|
CCCOc1ccc(Cl)c(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)c1
|
VQUZMAFRJBXMPJ-UHFFFAOYSA-N
|
rxn:4:221498:223523
|
CCN1CCN(S(=O)(=O)c2ccc(-c3c[nH]c4ncnc(N5CCN(C(=O)OC(C)(C)C)CC5)c34)c3ccccc23)CC1
|
VZWZVHRKRXMEDN-UHFFFAOYSA-N
|
rxn:4:221498:223929
|
CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]cc(-c4cnc5c(c4)CCN(C(=O)OC(C)(C)C)C5)c23)CC1
|
JXKJIDNGDNVJGD-UHFFFAOYSA-N
|
rxn:4:221621:224325
|
CS(=O)(=O)N1CC=C(c2ccc(-c3cc(C(F)(F)F)cnc3N3CCN(c4ccncn4)CC3)cc2)CC1
|
YIBYIFNXGCUWIF-UHFFFAOYSA-N
|
rxn:4:221671:223482
|
O=c1c2nnn(-c3cccc(Cl)c3)c2ncn1Cc1ccc(-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)cc1
|
NOUJJXKVYVGIPL-UHFFFAOYSA-N
|
rxn:4:221752:223542
|
CCCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(-c3ccc(OC(F)(F)F)c(S(=O)(=O)N4CCN(C)CC4)c3)cc2)n(C)c1=O
|
GUQVHVHGBUVPFB-UHFFFAOYSA-N
|
rxn:4:221832:224688
|
O=C1CCN(Cc2ccc(-c3cnc(N4CCN(C5=NS(=O)(=O)c6ccccc65)CC4)nc3)cc2Cl)CC1
|
PCVASVOAPGPYMR-UHFFFAOYSA-N
|
rxn:4:221940:223596
|
Cn1cnnc1CN1CCC(COc2ncc(-c3ccc(Cl)cc3N3CCN(C(=O)OC(C)(C)C)CC3)cn2)CC1
|
VWMGNVVDWHQQFH-UHFFFAOYSA-N
|
rxn:4:221975:224952
|
COc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cccc(CCN7CCOCC7)c6)cc5)no4)C3C2=O)cc1
|
CYOWHQAQWPZOFP-UHFFFAOYSA-N
|
rxn:4:221981:226091
|
CCCCOc1ccc(C)cc1-c1cccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(C(C)C)cc5)C(=O)C43)n2)c1
|
PSNVNFVNVDBOPW-UHFFFAOYSA-N
|
rxn:4:221982:226780
|
COc1c(F)cc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C(C)C)cc6)C(=O)C54)n3)cc2)c(OC)c1Cl
|
CLDZBIORAZGNCK-UHFFFAOYSA-N
|
rxn:4:221995:224325
|
Cc1c(C)n2c3c(=O)n(Cc4ccc(-c5ccc(C6=CCN(S(C)(=O)=O)CC6)cc5)cc4)c(=O)n(C)c3nc2n1CCN1CCOCC1
|
YJMHWYPFNVMOEL-UHFFFAOYSA-N
|
rxn:4:222055:224349
|
Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4cccc(-c5ccc(N6CCCCC6)c(C(F)(F)F)c5)c4)CC3)nn2)n1
|
OKKSPVQQAOJKBT-UHFFFAOYSA-N
|
rxn:4:222062:228940
|
Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(F)c(F)c4F)cc3)CC2)n1
|
LVKTXHYTHWYWNZ-UHFFFAOYSA-N
|
rxn:4:222062:228941
|
Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)n1
|
YAMANIFTBJNRKR-UHFFFAOYSA-N
|
rxn:4:222089:225943
|
O=C(c1ccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(F)cc6)C(=O)C54)n3)cc2)s1)N1CCOCC1
|
GFDOXJYIFDWSHD-UHFFFAOYSA-N
|
rxn:4:222108:225984
|
Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cnc(Cl)c(N7CCOCC7)c6)cc5)no4)C3C2=O)cc1F
|
QKEXDMDXRPSREE-UHFFFAOYSA-N
|
rxn:4:222120:225591
|
Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(CN7CCCC7)ccc6F)cc5)no4)C3C2=O)cc1C
|
IRYXXKGZDNBDAX-UHFFFAOYSA-N
|
rxn:4:222123:223163
|
CCNC(=O)c1cccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc7c(c6)CCC7)C(=O)C54)n3)cc2)c1F
|
RCCOKBJXGUMNGG-UHFFFAOYSA-N
|
rxn:4:222141:223638
|
CC(C)(C)OC(=O)N1CCCC(c2cccc(-c3ccc(S(=O)(=O)c4nnn5c4nc(N4CCN(c6ccccc6F)CC4)c4ccccc45)cc3)c2)C1
|
CQCIATRSCBWXSW-UHFFFAOYSA-N
|
rxn:4:222232:223581
|
COC(=O)c1cccc2cc(-c3ccc(CN4N=C(C)Cn5c4nc4c5c(=O)n(C)c(=O)n4C)cc3)n(C(=O)OC(C)(C)C)c12
|
SASHJZGHXYAHJW-UHFFFAOYSA-N
|
rxn:4:222255:223969
|
CC1CCN(c2ccc(C(F)(F)F)cc2-c2cnc(N3CCC(COc4ccc5nnc(C6CC6)n5n4)C3)nc2)CC1
|
DONNLFGPEQOIOE-UHFFFAOYSA-N
|
rxn:4:222333:222928
|
Cc1nc(N2CCC(O)CC2)ncc1-c1cnc(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)nc1
|
TVWUNHMBRWRSTG-UHFFFAOYSA-N
|
rxn:4:222337:225407
|
Cc1cc(N2CCOCC2)nc(N2CCN(c3ncc(-c4ccc(C5CCCCCC5)cc4)cn3)CC2)n1
|
FLRZQDBDLJGKRR-UHFFFAOYSA-N
|
rxn:4:222361:222790
|
COCCn1cnc2c(N3CC4CN(c5ncc(-c6cc(Cl)cc(NC(=O)OC(C)(C)C)c6)cn5)CC4C3)ncnc21
|
OICCZJSONBFZIJ-UHFFFAOYSA-N
|
rxn:4:222385:223753
|
Cc1ccc(-c2cnc(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nc2)cc1OCCCN1CCN(C)CC1
|
GVIJAGKZUDWDFC-UHFFFAOYSA-N
|
rxn:4:222389:189923
|
COC(=O)c1cnc(C2CCCOC2)cc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1
|
TVPQNHHSLKUNAK-UHFFFAOYSA-N
|
rxn:4:222389:206487
|
CCc1nc(N2CCOCC2)sc1-c1cc(C2CCNCC2)nc(C2CCNCC2)c1
|
CMYDZAYYKRYNRU-UHFFFAOYSA-N
|
rxn:4:222389:207084
|
Cc1c(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cccc1N1CCN(C(C)C)CC1
|
MAHXCCYHUBEYDA-UHFFFAOYSA-N
|
rxn:4:222389:215783
|
Cn1ncc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c1CN1CCOCC1
|
BHHGUEWWKYUUAU-UHFFFAOYSA-N
|
rxn:4:222389:218590
|
N#Cc1ccccc1S(=O)(=O)N1CCCC(COc2ncc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cn2)C1
|
FPQWCALWWMEYIP-UHFFFAOYSA-N
|
rxn:4:222581:187633
|
CC(C)NS(=O)(=O)c1ccc(-c2cccc(C3(C)CN(C(=O)OC(C)(C)C)CCO3)c2)c2ccccc12
|
CDHLNHAFFPDNHY-UHFFFAOYSA-N
|
rxn:4:222723:214654
|
CN1CCC(Oc2ncc([N+](=O)[O-])cc2-c2cccc(NS(=O)(=O)N3CCOCC3)c2)CC1
|
ZZQSJMVXQSDPGJ-UHFFFAOYSA-N
|
rxn:4:222723:216219
|
CN1C2CCC1CC(Oc1ncc(-c3cccc(NS(=O)(=O)N4CCOCC4)c3)cn1)C2
|
PCOGCUJOLKUKBV-UHFFFAOYSA-N
|
rxn:4:222851:214153
|
CCc1cc(-c2cnn3c2OC[C@H](N(C)C(=O)OC(C)(C)C)C3)cc(C2CCNCC2)n1
|
ROAPVDBGZCZQOE-LJQANCHMSA-N
|
rxn:4:222901:219955
|
CCCS(=O)(=O)NCc1ccc(-c2cnc(N3CCOC(C(=O)N4CCSCC4)C3)nc2)cc1
|
ZABAUTKEOQEQOG-UHFFFAOYSA-N
|
rxn:4:222910:204681
|
CCCNS(=O)(=O)c1ccc(-c2ccc3c(n2)N(C(=O)OC(C)(C)C)CC3(C)C)c(C)c1
|
MMXIIJTZXLHTSY-UHFFFAOYSA-N
|
rxn:4:222930:215990
|
CN1CCC(N2CCN(c3ccc(-c4cnc(Cl)c(N5CCCC(O)C5)c4)cc3)CC2)CC1
|
FECXHFUXXHJADQ-UHFFFAOYSA-N
|
rxn:4:223032:203985
|
CCCNC(=O)c1ccc(-c2ccccc2C(=O)N2CCC(N3C(=O)COC3=O)CC2)c(F)c1
|
VTAUTTFDRNRHMG-UHFFFAOYSA-N
|
Subsets and Splits
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:5', providing a basic filter on a specific subset of data.
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:4', providing a basic filter on a specific subset of data.