CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,205,506 | CCCCC(=O)C=CCCc1ccc(OC)c(O)c1 |
87,706,228 | CCC(OC(=O)/C=C\C(=O)OC)C(=O)O[Si](C(C)C)(C(C)C)C(C)C |
132,105,269 | Cc1c(-c2cnn(C)c2)cccc1C(Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1 |
98,084,545 | COc1ccc(C(=O)C2=C(Nc3ccc(Cl)cc3)C(=O)N(CC(OC)OC)[C@@H]2c2ccc(Cl)cc2)cc1 |
95,229,024 | Cc1nc(CN(C)Cc2ccc(O[C@]34CCCN(CC3)C4)cc2)no1 |
132,183,858 | COCC1OCOc2ccc(-c3nnc(-c4ccc(C(=O)O)cc4)o3)cc2C23CC4CC(C2)C1C(C4)C3 |
158,774,577 | CC(C)c1nc(CN(C)C(=O)N[C@@H](Cn2cccn2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cn2cccn2)C(=O)O)cs1.N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |
169,992,855 | CC(I)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 |
170,269,687 | CC[N+](CC)(CC(=O)OCc1ccccc1)C1(C(=O)Nc2c(C)cc(Cl)cc2C(=O)OC)CCC1 |
134,576,204 | O=c1c2ccccc2c2cc(-c3cccc4c3ccc3cc5ccccc5cc34)ccc2n1-c1cccc(-c2ccccc2)c1 |
57,841,565 | CCOCCOCCNC(=O)COCC(C)=O |
159,294,722 | COC[C@H]1O[C@@H](N2CC(C)C(=O)N(CCCCOc3ccc4c(c3)CCC3C4CCC4(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC34)C2=O)C[C@H]1OP(=O)(O)OC.COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)N(CCCCOc4ccc5c(c4)CCC4C5CCC5(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC45)C3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 |
68,405,632 | OC[C@@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 |
155,687,752 | C=C/C(=C\C(=C)Br)C(F)(F)OC |
144,057,747 | CNNc1cc(-c2cnc3cc(-c4cccnc4)ccn23)cnc1Cl |
1,077,295 | Cc1sc2nc(SCC(=O)NC3CCCCC3)[nH]c(=O)c2c1C |
58,351,338 | CCC(C)C(=O)OCCNS(=O)O |
153,255,754 | N#Cc1cc(-c2cc(-c3ccccc3)ccn2)cc(N(c2cc(C#N)cc(-c3cc(-c4ccccc4)ccn3)c2)c2ccccc2-c2ccccc2)c1 |
163,259 | C#CCO.CCC(=O)CCC1C(C)=CCCC1(C)C |
122,140,179 | CCc1[nH]c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)c(C)c1C(=O)OC |
164,842,938 | CCCCCCCOC(=O)c1cnc(-c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2F)s1 |
58,683,765 | C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1C |
124,083,769 | c1ccc2c(c1)-c1ccccc1-c1ccc(-c3cccc4c3sc3ccc(-c5ccc6sc7ccccc7c6c5)cc34)cc1-c1ccccc1-2 |
138,724,103 | COCCOC(=O)C1CC(C)(C)NC1(C)C |
140,320,614 | CCc1cc(OCCCCC(Cl)CC)c2ccccc2c1OC |
23,288,576 | C=CCOc1cc(C#N)cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1 |
150,919,163 | CN1CCCC(=NNC(=O)CC(C)(C)S)c2ccc(OCCCC(=O)O)cc21 |
88,185,658 | C#CCOC(=O)C1=C(C(=O)N(Cc2cccnc2)c2cc(OC(C)C)c(Cl)cc2Cl)CCCC1 |
98,395,346 | O=C(Nc1ccc(Br)cc1)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@@H]21 |
170,699,696 | CC(C)(C)OC(=O)N1C2CCC1(C1=NCN(OC(CO)C3CCC3)c3ccncc31)CNC2 |
163,598,814 | C1=CN2CCc3ccccc3C2c2ccccc21 |
95,286,090 | C[C@H]1CN(C(=O)Nc2ccc(-n3ncc(C#N)c3N)cc2)C[C@H](C)O1 |
1,291,053 | O=C(Nc1nnc(C2CCCCC2)s1)c1cc(-c2ccccc2)nc2ccccc12 |
92,685,447 | CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(OC)cc1 |
58,489,467 | Cc1ccc(-n2c(-c3cccnc3)ccc2-c2cccnc2)cc1-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1 |
164,642,510 | CCCO[C@H]1CCCN(C(=O)c2ccsc2S(N)(=O)=O)CC1 |
66,797,767 | CCOC(=O)C1(OC(=O)Cc2cc(C)c(C)cc2C)CCN(OC)CC1 |
29,159,308 | COc1ccccc1[C@H]1CC(=O)c2cc(C(=O)O)c(=O)[nH]c2C1 |
134,136,693 | COc1cc2nccc(C(OC(C)=O)c3ccc4ncccc4c3OC)c2cc1OC |
117,953,696 | C[C@@](CCn1cc2cc(C#CC#CC3C[C@@H]3CO)ccc2n1)(CN(O)C=O)S(C)(=O)=O |
156,367,513 | CC(C)(C)COc1cc(-c2cnc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2-c2ccc(C(F)(F)F)cc2)ccc1Cl |
21,166,338 | CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1C |
5,811,433 | CCCOc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1 |
71,104,918 | Cc1cc2c(cc1OCCCCCOc1ccc(-c3nc4ccccc4o3)cc1)N=C[C@@H]1CCCN1C2=O |
95,637,614 | COC(=O)N1CCC[C@@H](NC(=O)NC[C@H](OC)c2ccccc2)C1 |
94,013,195 | CC[C@H](NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O)c1ccc(C)cc1 |
60,049,595 | CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)OC(=O)N3CCC(N4Cc5sccc5NC4=O)CC3)CC2)CC1 |
165,012,486 | Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1ccc(-c2cccc[nH+]2)c(F)c1.O=C(O)c1ccccn1.[Ir].c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4cccc-3c24)cc1.c1ccc(-c2c3cc4c(cc3c(-c3ccccc3)c3c5cc6ccccc6c6cccc(c23)c65)c2cccc3cccc4c32)cc1.c1ccc(-c2ccccc2N(c2ccc3ccc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)ccc5ccc2c... |
125,013,724 | O=C(O)c1cccn(C[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1=O |
139,369,858 | COCCOCCOCCOCCOCCOCCC(=O)NCCCCC(NC(=O)O)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O |
159,966,265 | CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cnc3ccc(Br)cc32)CC1.O=c1cnc2ccc(Br)cc2n1CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1 |
1,946,551 | CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S |
90,388,954 | CC(C)c1nsc(N2CCC(N3CCC(Nc4cc(Cl)c(S(C)(=O)=O)cc4F)C3=O)CC2)n1 |
141,974,001 | CC.CN[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)O |
142,165,614 | CC.CCCN(CCC)C/C(NCS)=C(\CSC1=CC(C)C(C=O)C=C1)c1ccc(CF)cc1.Cc1ccc(Cl)cc1 |
69,292,591 | CCNC(=O)c1ccc(C#CC(O)c2cc(NCCc3ccc(N(C)C)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1 |
20,485,056 | CCC(C)NCCC(=O)Cl |
87,434,508 | CCCCCCCCC(=CC#N)C(=O)O.CCCCOC(=O)C(=CC#N)C(=O)C(C)O |
156,715,773 | CB(C#N)c1cccc([N+](=O)[O-])c1 |
143,963,173 | N/C(=N/O)C1C=C(c2cccc(C(F)(F)F)c2)C=CN1 |
92,570,371 | Nc1c(C(=O)[C@@H]2CCCN2C(=O)c2cc(C(F)(F)F)[nH]n2)cnn1-c1ccc(F)cc1 |
121,384,743 | C=Cc1cc[nH]c(=O)c1/C=C(\CF)NS(=O)(=O)c1ccc(N2CC(O)C(F)(F)C(O)C2)s1 |
21,490,128 | CC1CCCN(C(=O)CCl)CC1C |
10,152,022 | CN(C)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 |
134,579,883 | Cc1ccc(OCc2ccccc2OCCOCCCOC(C)C)cc1 |
153,999,614 | Cc1cnc(N2CCN(C(=O)c3ccc(CN4CCOC4)cc3)CC2)c(C)c1 |
56,793,124 | CC(C)(C)c1cc(NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)n[nH]1 |
17,491,605 | Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cn1 |
159,085,651 | O=C(NC(c1ccccc1)c1cccc(OCc2cccc(OCCCCCCC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2 |
19,418,914 | O=C1Nc2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 |
142,715,789 | Brc1ccc2ccc3c(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)ccc4ccc1c2c43 |
23,035,222 | COc1cc2cc(C3=NNC(=O)CC3)oc2cc1OC |
18,706,914 | CCc1c(-c2ccc(O)cc2)c2c(COCCCCCN3CCCCC3)cc3c(O)ccc1n32 |
139,848,962 | CCCc1ccc2c(c1)CCC(CCC1CCC(CC)CC1)C2 |
68,278,763 | CCOC(=O)c1c(NS(=O)(=O)c2ccccc2OC)sc2c1CCCC2 |
57,780,030 | COC(C)c1ccc(F)c(C(=O)N2CCCNCC2)c1 |
167,043,588 | CC1(c2ccc3c(ccc4ccccc43)c2)N=C(c2cc(-n3c4ccccc4c4cc5ccccc5cc43)c3oc4ccccc4c3c2)N=C(c2ccc3c(ccc4ccccc43)c2)N1 |
71,770,582 | CC(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21 |
99,574,702 | CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C\c5cccc([N+](=O)[O-])c5)[C@@]4(C)CC[C@@H]32)C1 |
165,167,521 | c1ccc(-c2cccc(-c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)n4)nc(-c4cccc(-n5c6ccccc6c6ccccc65)n4)c3)n2)cc1 |
130,274,522 | COC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)Nc1ccccc1CCC1CN(C(=O)O)C[C@@H](CO)O1 |
87,653,996 | CN(C)C(CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1)c1ccccn1 |
100,218,888 | CCSc1ccccc1NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1 |
98,324,857 | O=C(Nc1cccnc1)NC1CCN(C[C@H]2CCCO2)CC1 |
98,378,448 | CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 |
139,687,655 | CCOP(=O)(Cc1ccc(C(=O)Cc2ccc(Cl)cc2Cl)cc1)OCC |
164,908,918 | NCC(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)N1CCOCC1 |
20,632,134 | CCC(=O)C(C(=O)[O-])C(C[N+](C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1 |
130,324,038 | O=[P+](NCCCO)N(CCCl)CCCl |
131,763,609 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
91,968,290 | O=S(=O)(Cc1ccccc1)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 |
166,118,476 | CN(C=O)c1cc(CCCOCCN)ccc1N(C)C1CCC(=O)NC1=O |
129,405,277 | C=CC[C@H]1Cc2ccccc2OC1=O |
117,942,798 | CS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c(C#N)c1 |
157,533,806 | C.C.C.CC(C)(C)OC(=O)CCC(N)C(N)=O.COc1cc(F)cc2nc(C)n(C(CCC(=O)OC(C)(C)C)C(N)=O)c(=O)c12.COc1cc(F)cc2nc(C)oc(=O)c12.Cc1nc2cc(F)cc(O)c2c(=O)n1C1CCC(=O)CC1=O |
87,545,438 | O=C(NO)c1ccc(CN(Cc2nc3ccccc3s2)C(=O)O)cc1 |
139,818,610 | CCCC1(CCC)C(=O)CC2(CCN(C3CCNC3)C2)CC1=O |
166,177,909 | Cc1nc2ncc(C3CN(C)C(=O)C4NCCC43)nc2n1Cc1ccc(S(C)(=O)=O)cc1 |
10,313,754 | C(\COc1ccc2c(c1)Cc1ccccc1-2)=C1\CN2CCC1CC2 |
40,879,425 | C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1 |
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