CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,949,571 | Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)OCC(O)CO)C2 |
58,601,140 | CCn1c(=O)c2c(C)[nH]nc2c2cc(-c3ccc(CCNC)s3)ccc21 |
163,482,840 | CO[C@@]1(OOC2CCC(CC[NH+]([O-])CC(C)(C)N)CC2)C2CCC[C@@H]1C[C@@H]1CC1CC2 |
70,803,850 | Cc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)NC(C)(C)C)cc3)ccc1[C@H]2C(C)(C)C(=O)Nc1nncs1 |
140,518,609 | CCCCCC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1 |
168,929,005 | CC.COC(C)(C)CCNc1cc(-c2cccc(Cl)c2)c(C)cc1F.NC=O |
72,709,105 | c1ccc2sc(NC3=NCC4(CN5CCC4CC5)N3)nc2c1 |
170,429,358 | CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1ccccc1 |
124,525,840 | O=C1O[C@@H]2[C@@H](I)[C@@H]3CC[C@H]2[C@H]1[C@H]3CO |
70,082,542 | CCCCOC(=O)n1c(C)nc(C)c1CO |
21,998,699 | CC(C)(C(=O)O)c1ccc(N)nc1 |
129,492,788 | CC(C)[C@@H]1OCCC[C@H]1C(=O)N(C)c1ccn(C)n1 |
161,014,698 | C=CCCC(=O)/N=N/C(=O)OCC.C=CCCC(=O)/N=N/C(=O)OCC.C=CCOC(=O)N=NC(=O)OCC=C.CC(=O)/N=N/C(=O)N(C)C.CC(=O)/N=N/C(=O)OC(C)(C)C.CC(=O)/N=N/C(N)=O.CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.CC(C)CC(=O)/N=N/C(=O)OC(C)C.CCCCOC(=O)N=NC(=O)OC(C)(C)C.CCOC(=O)N=NC(=O)OCc1ccccc1.CCOC(=O)N=NC(=O)Oc1ccccc1.CCOC(=O)N=NC(N)=O.COC(=O)N=NC(=O)OC.O=C(N... |
122,453,042 | NC(CNC(=O)c1ccc(Cl)c(Cl)c1)C1CCCCC1 |
57,790,168 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(C(F)(F)F)cc1)C(=O)CCCCCCCCC(=O)N(CCc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C |
56,695,216 | Cc1cc(C)nc(Oc2ccccc2CC(=O)O)n1 |
144,627,115 | [H]/N=C1\CCC(C)(C)CC12CC(C1=CSC(C3CCN(C(=O)CCl)CC3)N1)=NO2 |
145,780,856 | CC(=O)N(c1cccc(Cl)c1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(F)cc2)c2ccccc21 |
40,619,636 | CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OC)cc2)C1=O |
18,955,933 | CCOC(=O)/C=C/c1cccc(C(c2ccc(Cl)cc2)N2CCN(C)CC2)c1 |
88,358,808 | NC1=C(CCO)C=CC(N)C1=S(=O)=O |
140,121,919 | COC(=O)c1ccc2c(c1)CCC1CNCCN21 |
12,332,516 | Nc1c(C=O)cnn1-c1ccccc1 |
165,000,326 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c(c3)oc3cc5c(cc34)oc3cc4c(cc35)oc3cc(N(c5ccc(-c6ccc7ccccc7c6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc34)cc21 |
167,050,543 | O=C(OCc1ccccc1)C1(C(=O)OCc2ccccc2)C(N=c2c(=O)c3ccccc3c2=O)=Cc2sc3c(c21)C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1cc(N=c2c(=O)c4ccccc4c2=O)sc1-3 |
50,761,984 | CCCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(Cl)cc3)nnc12 |
20,695,958 | CNc1cc(C(=O)OC)ccc1Cl |
21,684,653 | O=C(CSC1(S)NN=CS1)Oc1ccccc1 |
21,332,354 | CCCCCC(O)C[N+](C)(CCCCCC[N+](C)(Cc1ccccc1)CC(O)CCCCC)Cc1ccccc1 |
100,699,106 | CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 |
50,979,592 | CCn1ccnc1Cn1cnc(-c2ccccc2)c1-c1c(C)n[nH]c1C |
167,217,652 | CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CC[C@H](c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)C(C)(C)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O |
159,918,324 | C=C1C[C@@H](C(C)=O)N(C)C1.CC(=O)[C@@H]1C=CCN1C.CC(=O)[C@@H]1CC(=O)CN1C.CC(=O)[C@@H]1CC(F)(F)CN1C.CC(=O)[C@@H]1CC2CCCCC2N1C.CC(=O)[C@@H]1CCCCN1C.CC(=O)[C@@H]1CCCN(C)C1.CC(=O)[C@@H]1COCN1C.CC(=O)[C@@H]1CSCN1C.CC(=O)[C@@H]1C[C@@H](O)CN1C.CC(=O)[C@@H]1C[C@H](O)CN1C.CC(=O)[C@@H]1OCCN1C.CC(=O)[C@@H]1SCCN1C.CC(=O)[C@@H]1[C@@H... |
140,374,844 | COc1c(C)c2c(c(NC(=O)C(Cl)(Cl)Cl)c1C/C=C(\C)CCC(=O)OCCN1CCCC1)C(=O)OC2 |
169,246,727 | COc1ncc(-c2ccc(C)nc2N2CCC(c3nnc(N)n3C)CC2)cn1 |
66,595,140 | CCCCOc1c(C(=O)OCC)nc2n(c1=O)CC1CCC2(OCC(=O)O)CC1 |
45,499,812 | COc1ccc(OC)c(-c2csc(-c3nnn(-c4cccc(Cl)c4)c3C)n2)c1 |
8,750,573 | COC(=O)c1c(C)[nH]c(-c2csc(N3CCCC3)n2)c1C |
68,863,980 | COC(=O)c1cc(NC(=O)CCNC(=O)OC(C)(C)C)cn1C |
134,587,715 | CC(Nc1nc(Cl)nc2[nH]ncc12)c1ccc(C(F)(F)F)cc1 |
83,639,509 | C/C(=C\c1ccc(C)c(Cl)c1)C(=O)O |
26,916,505 | COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c(OC)c1 |
88,172,640 | CC(=O)C1(O)CCN(C(=O)CCC=S)CC1 |
156,488,395 | Cc1cc(C#N)ccc1-c1cccc2c1c1c(-c3ccc(C#N)cc3C)cccc1n2-c1cccc2c1C(=O)N(c1ccccc1-c1ccccc1)C2=O |
170,365,729 | COC(=O)CCCC1CCC2C3CC[C@@H]4C(F)CCCC4(C)C3CCC12C |
59,683,178 | Cc1ccc(S(=O)(=O)N=S(C)c2ccc([N+](=O)[O-])cc2)cc1 |
66,745,646 | NC(=O)c1cc(-c2ccoc2)cc2c(C3CC4CCC(C3)S4(=O)=O)c[nH]c12 |
118,904,456 | CCOC(=O)C1(COc2ccc(Cl)c3nc(OC)ccc23)CCNCC1 |
88,682,877 | CCCCCCCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[Cr] |
2,967,623 | O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 |
42,393,034 | Cc1cccc(CN2CCC[C@]3(CCN(C(=O)CN4CCCCC4=O)C3)C2)c1 |
169,788,122 | Cc1c(C=O)ccc2c1cc(C#N)n2CC1CNC(=O)N1 |
141,204,000 | Cc1ccc(C)c(Cc2cc(F)ccc2S(=O)(=O)c2ccc(F)cc2Cc2cc(C)ccc2C)c1 |
138,518,284 | CC(C)(O)c1cc2c(N3CCC4(CC3)CC4)c(C#N)c(=O)[nH]c2cn1 |
135,472,639 | O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(O)cc1 |
94,046,709 | Cc1cc(CS(=O)(=O)[C@@H](C)C(=O)NCc2cccs2)on1 |
4,120,310 | COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(C)cc2)cc1 |
168,728,226 | Cc1c(C#N)cccc1-c1nc(N)nc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)c1Cl |
118,440,340 | CCC(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O |
168,157,162 | C=CC(=O)N1CCCC(n2nc(-c3ccc(C(F)(F)F)cc3)c3ccccc3c2=O)C1 |
60,651,342 | CCOC(=O)N(CC)c1ccccc1C |
20,164,180 | CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c(C=O)c2)CC1 |
57,894,545 | CCOC(=O)c1nc(-c2ccc(-n3c(=O)ccc4c3c3ccccc3n4C)cc2)no1 |
88,799,328 | CCCCNCCS(=O)(=O)O.NCCS(=O)(=O)O |
59,219,018 | COC(=O)Cc1cccc(-c2ccc(OCC3CO3)cc2)c1 |
24,154,769 | CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1[N+](=O)[O-] |
125,921,570 | CC[C@H](C)Oc1c(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)cccc1OC |
53,337,051 | Cc1ccc(NC(=O)/C(=C\N(C)C)S(=O)(=O)c2cc(F)ccc2F)c(C)c1 |
162,194,534 | Fc1cccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1.Fc1cccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1.Fc1cccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)nc23)c1.Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3c2)c1 |
58,767,831 | CC1(C)CC(C)(C)CC(O)(c2ccccc2NC=O)C1 |
69,363,944 | C=Cc1ccc(-n2cc(C(=O)OCC)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1 |
93,336,230 | CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CCSCC1 |
163,871,515 | COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@@H](F)CF.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@H](F)CF |
87,531,836 | NC(N)=NCCC[C@H](N)C(=O)ON1C(=O)CSC1=S |
126,572,486 | Cc1cc(-c2ccc(N)c(NCCOCC(F)(F)F)c2)cn(C)c1=O |
161,971,539 | CC(C)(C)P(CCP(c1ccccn1)C(C)(C)C)c1ccccn1.CC(C)(C)P(CCP(c1ccccn1)C(C)(C)C)c1ccccn1.[Au+3].[Cl-].[Cl-].[Cl-] |
71,165,189 | CNCc1ccc2c(c1)OCCN1CC(c3ncnn3C(C)C)N=C21 |
89,717,259 | CC1CN(Cc2cncnc2)CC1C1CCCCO1 |
140,872,855 | CC(C)(C1c2ccccc2-c2ccccc21)C1CCC2C=CC=CC21 |
24,319,759 | COc1cc(NS(=O)(=O)c2ccc(C)c3ccccc23)cc(OC)c1 |
92,199,020 | CCOc1cc(/C=N\NC(=O)COc2ccc(C)c(C)c2)ccc1OC(=O)c1ccc(Br)cc1 |
118,657,855 | Clc1cnc(/C=C/c2cc3ccc(Br)cc3[nH]2)cn1 |
94,195,073 | C[C@H](CN1CCCC1=O)NCc1ccc(-n2cncn2)c(F)c1 |
136,949,838 | Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C2=C3O)nc1 |
53,489,676 | Cc1cccc(OCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1 |
153,245,642 | CNC1(CC#N)CNC1 |
93,119,853 | COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)N1CCOCC1)C2 |
158,788,079 | C.CC1=C(C)OCCC1 |
167,475,365 | O=C(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c(OC(F)(F)F)c1 |
97,307,761 | C[C@H](CNC(=O)[C@@H]1CC(c2cc(F)ccc2F)=NO1)c1nn[nH]n1 |
167,357,705 | Cc1cc(C(C)(C)C)ccc1-c1cc(C(C)(C)C)c(C(C)(C)C)c[n+]1C |
51,947,454 | COc1ccccc1CC(=O)NCc1ccccc1CN1CCCC[C@H]1C |
142,973,257 | C=C/C=C\C(/C=c1\s/c(=C2/Sc3ccc(Cl)cc3N2C)c(=O)n1CC=C)=C(C)C.CC.CC |
155,792,844 | Cc1cc(CO)cc2cc(CO)oc12 |
138,527,208 | C=N/C=C(/CCN1C(=O)CC(C)(C)CC1=O)NC |
67,268,605 | COc1ccc2c(-c3nccs3)c(NN)ccc2c1 |
915,883 | COc1cccc(OC)c1OC[C@H](C)CNC[C@H]1CCCO1 |
159,943,293 | C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1.C=CC(=O)OC.C=CC(=O)OC.C=CC(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2.C=CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)O.C=CC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)S(=O)(=O)O.C=CC(=O)OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1.O=C(OCC(F)(F)S(=O... |
167,051,979 | O=C1CCC(I)CC1=O |
88,980,064 | C[C@H]1CC(OC2Sc3ccccc3[S+]2[O-])[C@@H](CO)O1 |
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