CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
134,478,512 | NC(=O)c1cc(/N=C/C2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)F)cn3)cc2)n1 |
161,910,090 | CC.CCC#N.CCC#N.CCCN |
51,975,046 | O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)c2ccccc2)o1 |
95,305,360 | COc1ccc(CNC(=O)CN2CCC[C@@H]2CO)cc1 |
59,351,023 | C=CCO/N=C(/C)CC(C)(C)C |
56,941,559 | CCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccc(F)cc3Cl)n2)n1 |
129,520,390 | COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl |
25,312,616 | Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1sccc1C |
20,141,520 | Cc1ccc(-n2c(=O)c3c(c4ncccc42)OCC3)cc1 |
170,968,358 | CCC(O)c1cc(C)c(-c2cc3cnc(NC(C)=O)cc3n3ncnc23)cn1 |
121,394,273 | COc1ccc(COc2cc(N3CCOCC3)cc(-c3cccc4c3Sc3ccc(N)cc3S4)n2)cc1 |
92,421,695 | O=C(CCn1c(C(F)(F)F)cc2cccnc21)NC[C@H]1COCCO1 |
20,346,333 | Cc1cc(S(=O)(=O)C(F)(F)F)ccc1O |
70,971,709 | COc1ccc(C)cc1N1CCN(CCC2CCC(C)C2)CC1 |
163,979,633 | N=Cc1ccc(COc2ccc3c(c2)CCC3CC(=O)O)cc1NCc1ccccc1 |
129,120,434 | CCC1CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1 |
140,414,162 | CNc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(C#CC(F)(F)F)C(=O)COC)[C@@H]3CC(C)C4=CC(=O)CCC4=C32)cc1 |
21,417,351 | O=C(O)c1ccc2ccc(C(=O)O)c(Cl)c2c1Cl |
87,196,633 | CCC1=C(C)C2(Cl)N=C1C=C1N=C(/C=c3\[nH]c(c(C)c3CCC(=O)O)=Cc3[nH]c(c(CC)c3C)C2Cl)C(CCC(=O)O)=C1C |
156,385,233 | COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(\C)C(=O)NC(=CC1O)C2=O |
69,303,822 | CC(C)CC(CO[Si](C)(C)c1ccccc1)(CO[Si](C)(C)c1ccccc1)CC(C)C |
9,429,852 | CC1=C(C#N)c2nc3ccccc3n2C(=O)C1 |
129,479,831 | Cc1ccc2cc(C(=O)NC[C@H]3CCSC3)ccc2n1 |
166,663,266 | C/C=C/c1cc2c(-c3cc(C)c(N)s3)c3sc(C)cc3c(-c3cc(N)c(C)s3)c2s1 |
156,035,016 | CSc1nnc2c(Cl)c(C(=O)Cl)ccn12 |
155,533,512 | CCCCC[C@H](O)CC[C@H]1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O |
121,273,910 | CCC1CC1CCCl |
162,464,521 | CCCCCCCC/C=C\CCCCCCCC(=O)OCCNC(=O)CCC(=O)O.Cl[Pt+2]Cl.[NH2-].[NH2-] |
124,862,716 | O=C1[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)N1CCOc1cccc(C(F)(F)F)n1 |
142,385,790 | CC.CC.CNC(=O)CC1CCN(CCN2CCN(C)CC2)CC1 |
54,697,117 | COc1ccc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)cc1 |
170,220,086 | COC(=O)c1ccc(C)c(N(C)C(C)C)c1 |
4,688,603 | COc1ccccc1-n1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2cc([N+](=O)[O-])ccc21 |
160,777,567 | C.C.C.C.COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)OC(C)(C)C.C[C@@H](C=O)NC(=O)[C@@H](C)N.C[C@@H](N)C(=O)N[C@H](C)C(=O)C(=O)C(F)(F)F.C[C@@H](N)C(=O)N[C@H](C)C(=O)C(=O)C(F)(F)F.N=S.O=COCc1ccccc1 |
58,133,966 | O=C(OCc1coc(=O)o1)c1cc2occc2[nH]1 |
58,645,896 | Cc1ccnc(OCCCN(C)C)n1 |
87,548,657 | N#Cc1c(N)nc(SCc2csc(N)n2)c(C#N)c1C1CCCCO1 |
161,938,633 | C.CCc1ccc(Oc2ccc(N3CC(CN)OC3=O)cc2F)c(O)c1.CCc1ccc(Oc2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)c(O)c1 |
158,134,194 | Cc1[nH]c(-c2ccc(-c3ccccc3C(F)(F)F)o2)nc1-c1cccc(Cl)c1.Cc1[nH]c(-c2ccc(-c3ccccc3C(F)(F)F)o2)nc1-c1ccccc1Cl.Cc1[nH]c(-c2ccc(-c3ccccc3OC(F)(F)F)o2)nc1-c1cccc(Cl)c1.Cc1[nH]c(-c2ccc(-c3ccccc3OC(F)(F)F)o2)nc1-c1ccccc1Cl |
142,116,447 | C=Cc1ccc2c(c1)C(C(=O)c1cc(C)c(CCCN(CCCC)CCCC)c(Cl)c1)=C(CCCC)CO2.CC.COC(C)C |
58,400,520 | CC[C@H](O)[C@@H]1CCc2cc(F)ccc2O1 |
126,293,513 | O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 |
24,996,963 | CS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2NC2CCCC2)cc1F |
174,100 | CN(C)CCC1(c2ccccc2)CCc2ccccc2C1=O |
58,949,545 | CC(C)(C)c1cnc2n(c1=O)CCN2c1ccccc1 |
143,481,698 | CC.Cc1cnc(-c2ccc(-c3ccccc3)cc2C)c(C)n1 |
166,554,710 | CC(C)C#CCOCCOCCOCCNC(C)C.[H][H] |
167,028,760 | O=S(=O)(Oc1nc(N2CCOCC2)nc2c(Br)cc(F)cc12)C(F)(F)F |
58,375,638 | COc1cc(Cc2nc3cccc(N4CCCC4)n3n2)ccc1-n1cnc(C)c1 |
157,093,439 | COc1cccc(F)c1-c1nccc(C(=O)Cc2cc(F)c3nn(C)cc3c2N2CCC[C@@H](CO)C2)n1 |
46,325,979 | CCC(=O)Nc1nc2c(OC)cc(NC(=O)Nc3ccc(Br)cc3)cc2s1 |
161,471,779 | C/C=C/c1ccc(/C(=C(/CC)B2OC(C)(C)C(C)(C)O2)c2ccc3c(cnn3C3CCCCO3)c2)cc1.C/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3c(cnn3C3CCCCO3)c2)cc1.CC/C(=C(\C)c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)c1ccc(F)cc1Cl.CCC(C(=O)c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)c1ccc(F)cc1Cl |
92,974,062 | CC(=O)Nc1cccc(C[C@H](C)C=O)c1 |
134,585,738 | O=C(NC1=CS(=S(=O)=O)C=N1)Oc1c(F)cc(NC2(c3ccccc3)CC2)cc1F |
156,246,873 | COc1cc2[nH]nc(-c3cnn(C4CN(S(=O)(=O)CCN(C)C)C4)c3)c2nc1-c1cccc2c1CCC2 |
57,411,513 | COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc(-c2nc3ccc(NC(=O)[C@]4(C)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3[nH]2)cc1)C(C)C |
84,622,259 | COc1ccc2nc(NC(C)C)ccc2c1 |
161,491,322 | COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(Cl)c4c(c2)OCO4)C3=O)c(OC)n1.COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(F)c4c(c2)OCO4)C3=O)c(OC)n1.COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2ccc4c(c2)OC(F)(F)O4)C3=O)c(OC)n1.COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2ccc4c(c2)OCO4)C3=O)c(OC)n1.COc1ncc... |
122,436,281 | CCC(COC(=O)/C=C/C(=O)OC(C)(C)C)OC(=O)/C=C/C(=O)OC(C)(C)C |
87,593,493 | CCCCCOP(=O)(F)OI |
146,348,167 | NC(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O |
68,271,326 | COC(=O)[C@H](CNC(=O)c1cccc(C(=O)O)c1)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C |
143,897,157 | CC.CC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21 |
87,916,744 | FCCOc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1 |
25,024,128 | COCc1nnc2c(-c3ccc(C#N)cc3)c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n12 |
100,791,606 | COc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C2CCCCC2)cc1OC |
68,204,990 | C=CC1(CC)OC(n2ccc(=O)[nH]c2=O)C(C)C1C |
87,675,452 | CONC1CC2(CCC2)Oc2c(C)c(C)c(OC(C)=O)c(C)c21 |
1,419,142 | Cc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1 |
166,905,674 | C1=CC2c3ccccc3OC2C(N(C2=CCCC=C2)c2cc(C3CCC3)c3ccc4c(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc(C5CCC5)c5ccc2c3c54)=C1 |
125,516,218 | CCCCc1ncc(CN2CCO[C@@H](C(=O)N(C)C)C2)[nH]1 |
168,219,424 | CC1=Nc2ccc(-c3ccn4nc(N[C@@H]5CCN(C)C[C@H]5F)ncc34)nc2C1(C)CC(F)F.[H][H] |
95,913,042 | C[C@H]1C[C@H](NN)CCN1C |
134,166,289 | NC12CC(c3cnco3)(C1)C2 |
170,284,520 | COCOC(C)(c1ccccc1C)C(F)(F)F |
16,249,457 | COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cn1 |
142,153,265 | Cc1cc(C(=O)NCCN2CCCCC2)c(/C=C(\C=O)c2c(N)cccc2-c2cccc(F)c2)[nH]1 |
14,497,632 | COC(=O)c1c[nH]cc1C#N |
137,172,576 | O=C(N/N=C\c1ccc(O)cc1)c1cccc(N2Cc3ccccc3C2)c1 |
160,825,903 | Clc1ncc(Cl)c(-c2cn(-c3ccccc3)c3ccccc23)n1.N[C@@H]1CCC[C@@H](O)C1.O=S=O.O=S=O.O[C@@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1 |
66,704,701 | CCN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)C(=O)O |
1,801,415 | CCCCCc1ccc(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1 |
130,394,276 | c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc3c(-c4ccc(-c5cc(-c6ccc7ccccc7c6)cc(-c6ccc7ccccc7c6)c5)cc4)nc4ccccc4c3cc21 |
155,061,540 | CCCC(CCC)c1ccc2c(N)nc(F)nn12 |
155,380,225 | CC(C)OCC1OC(n2cc(O)c(N)nc2=O)CC1ON |
162,242,603 | CC(=O)N=S(C)(=O)C(C)(C)C.[H]N=S(C)(=O)C(C)(C)C |
126,453,972 | Cc1cc([C@@H]2CCCN2C(=O)CSc2cn(C)c3ccccc23)no1 |
92,417,431 | Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3N1C(=O)c1ccco1 |
13,380,590 | CC(=O)NCCCNc1ccc(NCCN(C)C)c2c1C(=O)c1ccccc1C2=O |
60,210,390 | COC(=O)C1(NC(=O)c2cc3ccccc3cc2N)CCCCCCC1 |
126,202,257 | CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N\NC(=O)COc2ccc(Cl)cc2Cl)nnc1-c1cccc(Cl)c1 |
89,444,963 | Nc1ncnc(N2CCC(c3nc(-c4ccnc(C(F)(F)F)c4)cn3CCN3CCC3)CC2)c1OC(F)C(F)F |
170,016,330 | [H]/N=N/N(CC)Cc1c2c(nc3ccc(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O |
155,175,778 | CNc1cc(C)nc(Nc2ccc(OC)c(-n3cc(CNC(C)C)cn3)c2F)n1 |
167,225,019 | c1ccc(-n2c3ccccc3c3ccc(Nc4ccc(-c5ccc6c7c5-c5ccccc5-n5c8ccccc8c8ccc(c-7c85)C65CCCC5)cc4)cc32)cc1 |
129,466,013 | Fc1ccc(OCCN(Cc2nccs2)[C@@H]2CC23CCNCC3)cc1 |
155,771,903 | CC1(C)OB(c2ccc3c(c2)-c2ccccc2S32c3ccccc3-c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)OC1(C)C |
68,721,090 | C=CCc1cccc(S(=O)(=O)N2CNC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)c1 |
20,736,932 | Cc1c(SOO)cc2cc(S(=O)(=O)O)cc(O)c2c1O |
162,253,739 | CC(C)(C)c1cc(OCC2CO2)c(C(C)(C)C)cc1OCC1CO1.Cc1cc(OCC2CC2)cc(C(C)(C)C)c1Sc1c(C)cc(OCC2CO2)cc1C(C)(C)C.Cc1cc(OCC2CC2)cc(C)c1Cc1c(C)cc(OCC2CO2)cc1C.c1cc(Oc2ccc(OCC3CO3)cc2)ccc1OCC1CC1.c1cc(Sc2ccc(OCC3CO3)cc2)ccc1OCC1CC1 |
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