CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,722,700 | CCC(S)C(CC)CC(C)(C)C |
141,104,134 | O=C=c1oc(Sc2ccccc2)c(Sc2ccccc2)c1=C=O |
70,098,595 | CCOC(=O)CCc1ccc(NC(=O)c2cccc(C=NN)c2)cc1 |
126,717,246 | COC(=O)/C=C/c1cccc(N(Cc2ccc(CNc3ccc(C(F)(F)F)nc3)cc2)C(=O)C2CCCCC2)c1 |
145,804,967 | N/C(=N\CCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)OCc1ccccc1)C(=O)O)N[N+](=O)[O-] |
24,392,958 | O=C(Cn1c(=O)oc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 |
26,278,520 | CCC[C@@]1(C2CCN(Cc3ccc(NC(C)=O)s3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O |
141,263,181 | NC1=C[C@]2(CN1)c1cc(Br)ccc1Oc1cnc(Cl)cc12 |
16,493,751 | O=C(Oc1ccc(Cl)cc1/C=N/NC(=O)c1ccccc1O)c1ccc2c(c1)OCO2 |
16,804,302 | O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccno1 |
70,417,296 | CC[N+]1=C(C)C(C)(CC)c2cc(C)c(C)cc21 |
145,341,742 | CC.CCc1cc(C)c(CNC=O)nc1N1CCC(Oc2ccc3c(c2)C[C@H](O)C3)CC1 |
90,340,946 | CC(C[C@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O |
145,826,041 | CC(OCCOCCO)Oc1ccc(Nc2cccc3nc4cc/c(=N\c5ccccc5OC(C)OCCOCCO)cc-4sc23)cc1 |
148,110,158 | C[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(CNCC(C)(C)C)cc2)cc1)C(=O)CO |
162,050,584 | CC(C)(C)C(=O)c1cnc2ccccc2c1.CC(C)NS(=O)(=O)c1ccc2ccncc2c1 |
9,614,593 | Cc1ccsc1/C=N/Nc1ccc(Cl)nn1 |
146,366,884 | COCc1nnn2c1Cc1c(I)ncn1-c1ccc(Cl)cc1-2 |
157,421,198 | CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OCC[N+]1(C)CC(=O)O2.CN(CCO)CC(=O)O |
164,833,250 | c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3cc5c(cc3S4)N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc4c3B5c3ccccc3S4)cc2)cc1 |
58,214,530 | CCCCCOCCOCCOCCCCC(=O)COCC(C)=O |
71,717,993 | N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)n(CCCF)n2)cc1F |
121,317,983 | O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3cncnc3)c2)CC(F)(F)C1 |
7,443,326 | C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)Cc1cccs1 |
40,607,388 | CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 |
100,745,331 | Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C |
40,914,653 | CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1 |
92,707,854 | Cc1ccc(-c2nc(CN3N=N[C@H]4C(=O)N(c5cc(C)cc(C)c5)C(=O)[C@@H]43)c(C)o2)cc1 |
126,658,183 | CCCCNCc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1 |
162,388,800 | CC.CC.CC(C)N1CCCCC1.CN1CC2(COC2)C1 |
11,225,641 | CN(Cc1ccccc1)C(=O)NCCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(C#N)cn1 |
58,119,808 | C1=Cc2ccc(C3(Cc4ccccc4)CCNC3)cc2C1 |
100,189,635 | C[C@H](NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 |
135,241,805 | COc1ccc(CN2Cc3cc(NCc4ccc(C5CCCCC5)cc4)ccc3C2=O)cc1 |
145,661,835 | CC(C)c1cccc(C(=O)NO)c1COc1ccn(S)n1 |
20,390,517 | O=C(O)CC(OCC(=O)S)C(=O)O |
134,573,856 | CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)C(=O)NCCCOC(=O)C(C)NCCC(N)C(=O)O)C2)C1 |
123,451,531 | COc1ccc2ncc(C#N)c(CCN3CC4CC(NC(=O)c5ccc6c(c5)OCCO6)CC3C4)c2c1 |
142,190,585 | C#CCC(N)c1ccc(-c2ccccc2)cc1 |
69,971,234 | CCCc1cn(CC)c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCNCC2N2CCN(CCCF)CC2)ccc1OCC |
18,645,519 | CCOC(=O)N(NC(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O |
10,500,327 | CC(C)N(CC(O)COc1ccccc1C(O)CCc1ccccc1)C(C)C |
67,817,562 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN5CCC(C)(C)C5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12 |
69,390,480 | CCCCCCCCCCc1cc[n+](-c2ccccc2)cc1 |
130,236,142 | Cn1cc2c(n1)C(=O)NC/C=C\CCCn1cc(cn1)-c1cccc(n1)C(O)N2 |
166,010,865 | Cc1cc(C)c(-c2cc([Ge](C)(C)C)c(C(C)C)c[n+]2C)cc1-c1ccccc1 |
166,692,891 | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccn3c(=O)c(CN(CCO)C(=O)O)cnc3c2)c1C |
21,401,300 | CCOCCNN1C(=O)c2cc(OC)c3ccccc3c2C1=O |
85,833,107 | CC1(CCCCc2ccccc2)COS(=O)(=O)O1 |
170,530,661 | CCN(CC)c1ccc(C(=O)c2cc(-c3ccccc3)c3cc(C(C)=O)ccn23)cc1 |
40,552,163 | COc1ccc(OCCSc2nc(C)cc(C)c2C#N)cc1 |
88,492,876 | C=CC(=O)ONc1ccccc1/N=N/c1ccc([N+](=O)[O-])cc1 |
22,326,812 | COc1ccc(C(N)=O)cc1Nc1nccc(Nc2cnc3ccccc3c2)n1 |
26,399,421 | C#CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1 |
128,985,092 | CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)c2cnc3ccc(F)cc3c2)C1 |
124,538,773 | COc1ccc(C(=O)Oc2ccc(/C=c3\sc4n(c3=O)[C@H](c3ccccc3OC)C3=C(N=4)c4ccccc4CC3)cc2)cc1 |
143,164,384 | CC.CCc1ccc2nccnc2c1 |
11,598,014 | COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1Cl |
169,013,147 | C[C@H]1Cc2cncc(F)c2CN1c1nc(OC[C@H]2CN(C)CCN2C)nc2c1CCN(c1cccc3cccc(F)c13)C2 |
160,021,592 | CCOCCOCCO.COCCOCCOC.COCCOCCOC.COCCOCCOC.COCCOCCOc1cc(C)cc2c(OCCOCCOC)cc(C)cc12.COCCOCCOc1cc(C)cc2ccc(C)cc12.COCCOCCOc1cc(C)ccc1C.COCCOCCOc1ccc(-c2cc(C)ccc2C)cc1OCCOCCOC.Cc1cc(-c2ccccc2)c2cc(C)cc(-c3ccccc3)c2c1.Cc1cc(-c2ccccc2)c2cc(C)ccc2c1.Cc1ccc(C)c(-c2ccccc2)c1 |
10,898,686 | CC(=O)/C=C/C(C)O |
97,605,023 | Cc1cc(NCc2ccc([S@@+](C)[O-])cc2)ccc1-n1cnnn1 |
160,627,609 | CC(C)(C)OC(=O)CCCOCC(F)(F)CN.CC(C)(C)OC(=O)CCOCC(F)(F)CNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 |
70,123,155 | Cn1c(=O)oc2cc(F)c(S(=O)(=O)Nc3ccc(F)cc3)cc21 |
129,152,216 | C=C[C@@]1(O)C(O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O |
69,867,333 | COC(=O)c1nc(-c2cccc(O)c2)n(C)c(=O)c1OC(=O)c1nc(-c2cccc(O)c2)n(C)c(=O)c1OC(=O)c1ccccc1 |
163,485,991 | N#CC1=C(N2CCN(CCc3ccccc3)CC2)C=C[C@H](CCC2=CC=C(OC(F)(F)F)CC2)C1=O |
165,389,351 | C=C1CO[C@H](c2ccccc2)C(C2=NS(=O)(=O)Oc3ccc(C)cc32)C1 |
129,305,667 | NC(c1ccccc1)c1ccccc1C(N)N1c2ccccc2-c2c(n(-c3ccccc3)c3ccccc23)-c2ccccc21 |
53,003,679 | O=C(Nc1cccc(Cl)c1)c1ccc(CN2C(=O)CCn3nccc32)cc1 |
153,755,637 | Cc1nnc2n1-c1ccc(OCCN(C)C)cc1C(c1ccccc1Cl)=NC2 |
69,221,536 | Clc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)c(Cl)c1 |
142,295,387 | CC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)CCO3)N1 |
44,309,821 | O=C(CO)OCN1C(=O)C(Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O |
156,530,371 | CC1(O)CC(C(N)(O)c2cccc(-c3ccc4cnn(-c5cccc(CF)n5)c4c3)n2)C1 |
141,716,520 | CC1(C)CB(O)CC(O)C1(C)C |
67,294,643 | O=C(O)c1c(C(=O)O)c(C(=O)O)c2ccccc2c1C(=O)O.c1cncnc1.c1cncnc1 |
58,295,438 | Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)cn1 |
99,832,344 | C[C@H]1CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)[C@@H]1CO |
17,593,896 | Fc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1Br |
19,762,897 | Cc1cc(C(O)(C(=O)O)C(=O)O)ccc1C(C)O |
156,314,379 | COc1c(N2CC[C@@H](C(C)(F)F)[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 |
141,859,422 | CC.CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)O |
135,935,043 | C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(CC(=O)NC2CC2)CC1 |
95,479,570 | C[C@H](N=C=S)C(=O)O |
90,443,381 | CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1scc[n+]1CP |
167,191,620 | C=CC(CC)CC/C=C(\C)CCCCN(C)C(C)C |
59,298,874 | Cc1cc(Nc2nc(Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc3nccn23)n[nH]1 |
124,527,524 | C[C@@H]1C=CC=C[C@]1(C)[C@@H](N)O |
100,199,679 | CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl |
164,844,682 | c1ccc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-n5c6ccccc6c6cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)ccc65)c43)cc2)cc1 |
118,115,087 | CN(C/C=C/C(=O)N1CCC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)C1)C1CC1 |
123,176,047 | CC(C)CCCC1CC(=O)NC(CO)C(=O)CC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCC(=O)N(C)C(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)CC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1 |
159,312,855 | Brc1cccc2c1oc1ccccc12.CC1(C)OB(c2cccc(-c3nc4ccccc4c4cc5c(cc34)-c3ccccc3C53c4ccccc4-c4ccccc43)c2)OC1(C)C.[Pd].c1cc(-c2nc3ccccc3c3cc4c(cc23)-c2ccccc2C42c3ccccc3-c3ccccc32)cc(-c2cccc3c2oc2ccccc23)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
59,608,857 | CCC1(C(=O)Oc2c(F)c(C)c(F)c(F)c2F)COC(=O)OC1 |
97,222,984 | CC[C@H](C)CSc1nnc(COc2cccc(C)c2)o1 |
70,000,756 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(CNC[C@@H](O)COc2ccc(O)cc2)CC1 |
167,567,643 | CC(=O)OCC(=O)N1CCC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)CC1.CC(=O)OCC(=O)O.Cn1cc(Nc2nccc(-c3cnn(C4CCN(C(=O)CO)CC4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3cnn(C4CCNCC4)c3)n2)cn1 |
167,711,178 | CC(C)c1cnc(C2CC2)cc1Oc1cnc(N)nc1NCCN1CCCC1.CC(C)c1cnc(C2CC2)cc1Oc1cnc(N)nc1NCCN1CCCCC1.CCC(CO)Nc1nc(N)ncc1Oc1cc(OC)ncc1C(C)C.CCCNc1nc(N)ncc1Oc1cc(C2CC2)ncc1C(C)C.CNCCNc1nc(N)ncc1Oc1cc(C2CC2)ncc1C(C)C |
161,552,386 | CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCC1.C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1.C[C@H](N[P+](=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)cc... |
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