CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
12,928,373 | CC1CCC(NC(=O)NS(=O)(=O)N2CCC(CCNC(=O)N3Cc4ccccc4C3=O)CC2)CC1 |
54,005,848 | O=NN1CC(CN2CCOCC2)Oc2ccccc21 |
131,788,494 | CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
154,960,541 | O=C1CCC(NC(=O)N2CCc3cccnc32)C(=O)N1 |
142,731,233 | c1ccc(-c2c3c(c4ccccc4n3-c3cc(-c4cccnc4)ccn3)n3ccccc23)cc1 |
153,822,694 | O=C(NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)cc2F)C(=O)O1)C(Cl)Cl |
158,681,224 | Cc1ccc(-c2ccccc2)nc1.Cc1ccc(-c2ccccc2)nc1.Cc1ccc(-c2ccccc2)nc1.Cc1ccc(-c2ccccc2)nc1.Cc1ccccc1-c1ccc(-c2ccccc2)nc1.Cc1cnc(-c2ccccc2)cc1-c1ccccc1.Cc1cnc(-c2ccccc2)cc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccnc(-c3ccccc3)c2)cc1 |
124,307,904 | CC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccccc2F)cc1OC |
97,426,293 | O=C(Cc1ccc2c(c1)OCC2)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21 |
162,702,573 | Cc1cc(CC(C)C(=O)O)ccc1OCC1=C(c2ccc(Cl)cc2)CCC1 |
13,089,433 | NC(C(=O)O)C1CC(=O)NC1=O |
130,288,008 | CCC/C(=C(\c1ccccc1)c1ccc(OC)cc1)c1ccccc1 |
66,776,392 | Cc1cccc(NS(=O)(=O)c2ccc(Nc3ccn(Cc4ccc(Cl)cc4)n3)cc2F)n1 |
122,159,342 | Cc1cc(=O)c(C(=O)Nc2ccc(SC(C)(C)C)cc2C)c[nH]1 |
163,628,656 | O=c1[nH]c(CC[C@@](CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)no1 |
156,354,170 | CCCCOP(=O)(O)OCC1OC(C2CCCCCCCC(N)C2)CC1OP(=O)(O)OCCCC |
158,787,802 | Cc1ccc(Cl)c(O)c1.Cc1ccc(Cl)c(Oc2ccccc2)c1.OB(O)c1ccccc1 |
142,935,543 | C/C=C\C.C=C.C=C/C=C/C=C\C(=C)c1c2ccccc2c(C=C)c2ccccc12.C=C/C=C\C(=C/C)NC.C=C/C=C\C=C(C)\C(=C\C(C)=C\C)c1ccccc1.CC.CCC |
6,931,509 | c1csc([C@H]2C[C@@]3(CS2)Nc2ccccc2S3)c1 |
157,039,427 | OCC1CC(O)CCN1CC1CCC2(CCCC2)CC1 |
118,732,777 | C(#Cc1ccc(C[n+]2cn(Cc3cccc(Cn4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1 |
59,281,468 | Cc1ccc(S(=O)(=O)OCCn2nc(C)cc2-c2ccc(F)cc2)cc1 |
160,106,253 | c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)-c2ccccc2C3(c2ccc3ccccc3c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1.c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(c2ccc3ccccc3c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(c2ccc3ccccc3c2)c2cccc3c2c2ccccc2n3-c2ccccc2)c2cccc3ccccc23)cc1 |
169,798,887 | O=C1C(=Cc2cc3sc(-c4cccc5ccccc45)cc3s2)C(=O)c2cc3ccccc3cc21 |
146,031,316 | NC(N)=NC(=O)CN(c1ccccc1)c1ccccc1 |
69,140,481 | CC(C)(C)N(CCc1ccc(C2CC2)cn1)C(=O)O |
89,963,923 | CC12C[C@@H]3CC(O)(C[C@H](C1)/C3=N/O)O2 |
92,325,896 | CSc1cccc(N2C(=O)N(Cc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 |
53,054,407 | Cc1ccc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc1F |
158,096,990 | CC(C)C(C)C1CCC(F)(F)CC1.CC(C)C(C)C1CCCCC1.CC(C)C(C)OC1CCCCC1.CC1CCC(C(C)C(C)C)CC1 |
68,245,366 | NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC2CCOC2)c1 |
126,236,176 | CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl |
2,087,679 | O=C(CSc1n[nH]c(COc2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1F |
138,562,911 | COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC)O[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O |
117,654,955 | Cc1nc2ccc(C#CC3(O)COC3)cc2n1-c1ncnc(Nc2ccccc2)n1 |
91,632,304 | Cc1nc(S(=O)(=O)NCc2nc(-c3cccn3C)no2)cn1C |
155,553,542 | COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1 |
141,201,364 | COc1ccc(OC)c(CN2C(=O)c3ccccc3C2C(=O)NCC(c2ccccc2)c2ccccc2)c1 |
66,887,962 | CC1(CN2CCN(N=Cc3ccc(C(F)(F)F)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1 |
18,627,007 | NC(=O)Cc1nc2ccc(Cl)cc2[nH]1 |
126,241,280 | CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)S/C1=N\c1ccc(F)cc1 |
20,363,417 | CNc1nc(NC)c(N)cc1N |
160,754,136 | O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1CCCCN1.S |
136,171,368 | C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F |
11,691,683 | Cc1cccc(C)c1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 |
19,747,570 | NCCCCC(=O)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21 |
2,077,554 | CCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC)cc2)cc1 |
142,528,731 | CCC1CC=C(C(C)C)CC1 |
117,246,631 | COc1cc2cc(O)ccc2nc1Cl |
125,427,636 | O=C(CC1(n2cccc2)CCOCC1)N1CC[C@@]2(O)CCCC[C@@H]2C1 |
155,775,287 | O=C1OC=C(C#Cc2ccccc2)[C@@H](c2ccccc2)[C@@H]1Cc1ccc2ccccc2c1 |
140,215,798 | C=C(C)C(=O)OCCOc1ccc2nn(-c3ccc(OCC)cc3O)nc2c1 |
59,864,710 | CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OCc3ccccc3)C2)nc1-c1cnccn1 |
87,760,486 | CCC(CCCc1ccc(OC(F)(F)F)c(OC(F)(F)F)c1OC(F)(F)F)CC(CN)C(=O)O |
25,846,044 | COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1F |
18,384,204 | CCCc1c(C)n(C(C)(C)C)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1 |
20,721,178 | CCc1ccc(CNS(C)(=O)=O)cc1 |
100,243,403 | Cc1cc(C)c([C@H](C)NC(=S)Nc2ccccc2)cc1C |
139,309,530 | Fc1ccc2[nH]c3c(c2c1)CN(c1ccc2nc(N4CCOCC4)sc2n1)CC3 |
75,381,281 | CCc1nnc(Sc2ncc(Br)cc2[N+](=O)[O-])n1C |
117,662,581 | Cc1cc(-c2ccc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc2)ccn1 |
89,148,398 | NC(=O)CC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(I)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O |
52,840,199 | COc1cc(Nc2ccncc2[N+](=O)[O-])cc(OC)c1OC |
88,782,654 | CCC[N+]([O-])(CC)C12ON(CCN3OC1([N+](=O)[O-])O3)O2 |
95,330,906 | C[C@H](NC[C@H]1CN(C)CCO1)C(=O)NCCc1cccs1 |
14,552,695 | CC(C)(NC(=O)c1cccs1)C(=O)CCl |
161,916,882 | CC(=O)[C@@H](NC(=O)[C@](O)(CC(=O)O)CC(=O)OC(C)C)C(C)C.S.S |
89,554,079 | COC(=O)Cc1c(OC(=O)N2CCCCC2)cccc1C(F)(F)F |
88,766,482 | COc1ccccc1CNCCSSCCNCc1ccccc1OC |
89,938,014 | CCC/C(F)=C(\F)c1ccc(C2CCC(C3CCC(/C=C/C4CCC(C(F)(F)Oc5cc(F)c(F)c(F)c5)CC4)CC3)OC2)c(F)c1 |
139,459,251 | C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C=O)CC4)c(/C=N/N=C/c4c5ccccc5cc5ccccc45)c3)CC2)cc1 |
67,395,578 | Cc1ccc(C(CC2CC2)C(N)=O)cc1 |
139,985,648 | C=CCCC(C#N)(C#N)Cc1sccc1C |
69,392,827 | CCCCCCCCCn1cc(CCCc2ccccc2)nc1CC |
3,124,124 | CCC(C)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O |
170,645,615 | COCCC(C)(S)OCCC(C)(C)OCCOCc1cc(OC)c(-c2ccc(C[C@H](NC=O)C(=O)O)cc2)c(OC)c1.O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCCC1 |
125,060,094 | CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 |
71,151,255 | COc1ccc2ncc(F)c(C(C)C(=O)C34CCC(NC(=O)O)(CC3)CO4)c2n1 |
46,265,210 | C=CCNc1ncccc1-c1nc(-c2ccc(OC)cc2)no1 |
100,538,085 | Cn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COc2ccccc2)cc1 |
88,496,153 | CCCCCCCC(=O)OC(=O)[C@H](N)CCCN |
98,924,642 | CC(C)(OC(=O)NC(=O)c1ccccc1)[C@@H]1CC[C@@]2(C)[C@H](C1)C2(Cl)Cl |
138,673,783 | CC(C)(C(=O)O)c1csc(NS(=O)(=O)C2CCC2)n1 |
144,903,026 | Cc1ccc(F)c(-c2ncccn2)c1C(=O)N1CCC[C@@H](C)C1CNc1ncc(C(F)(F)F)cn1 |
169,314,203 | c1ccc2c(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cccc%10ccccc9%10)cc8)nc7cc6cc5s4)cc3)cccc2c1 |
117,945,105 | CC(C)c1sc(N2CCOCC2)nc1Cl |
70,562,609 | CC(O)N(C(C)O)C(C)O.CCc1sc2nc(C(=O)O)cn2c1C |
15,742,936 | CCCCCCOC(=O)[C@@H](Br)CC |
170,379,943 | c1ccc(-c2c(-c3cccc(N(c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)c4ccc(-c5cccc6cccc(-c7ccccc7)c56)cc4)c3)c3ccccc3c3ccccc23)cc1 |
5,909,152 | CCOc1ccc(/C=C(/NC(=O)c2ccc(OC)cc2)C(=O)NCCO)cc1OCC |
92,332,805 | Cc1nn([C@@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c2c1sc1ccccc12 |
24,719,441 | CCNC(=O)c1cnc(N2CCN(c3ccccc3Cl)CC2)[nH]c1=O |
68,905,963 | COc1cc2c(c(Br)c1OC)CN(C(C)N1CCOCC1)C2=O |
57,629,160 | COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1cccc(C#N)c1 |
142,603,048 | CCn1nc(Cl)c2cnc(Nc3cn(C4CCCN(S(C)(=O)=O)CC4)nc3Cl)nc21 |
88,737,613 | S=C(S)NN1CCNCC1Cc1ccccc1 |
97,355,394 | O=C(OCCN(C1CCCCC1)C1CCCCC1)c1cccnc1 |
20,400,923 | N#Cc1ccc(Sc2cccc(Cl)c2)[nH]1 |
89,214,849 | CCC(CC[C@@H](COC)C(F)(F)F)NC=O |
95,711,540 | CC[C@H](CO)NC(=O)C1(N(C)CCc2ccccc2)Cc2ccccc2C1 |
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