CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
54,231,501 | CNCC1SCCS1 |
57,414,964 | CC1N=C(c2c(-c3ccc(F)cc3)oc3cc(N(CCS(C)(=O)=O)S(C)(=O)=O)c(C4CC4)cc23)NO1 |
59,665,347 | O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl |
68,966,248 | COC(=O)N(NC(=O)c1c(CN2CCn3nc(C(C)(C)C)nc3C2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
161,999,885 | CCCCCCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1 |
143,612,466 | CC.Nc1cc(CO)cc(C(F)(F)F)c1 |
154,631,748 | N#CC(C(=O)OOCC(COOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)(COC(=O)C=Cc1cccc(-c2ccccc2)c1C#N)COC(=O)C=Cc1cccc(-c2ccccc2)c1C#N)=C(c1ccccc1)c1ccccc1 |
163,699,166 | CCSC(=S)[S-].CCSC(=S)[S-].[Co+2] |
10,308,374 | Cc1cc2c(cc1O)[C@H]1CCC[C@H]1[C@@H](c1ccc(O)cc1)O2 |
169,721,220 | Cc1cc(CP(=O)(O)O)cc(O)c1C(C)(C)CCO |
162,224,901 | CC(C)(C)C(C)(C)C#N.CC(C)(C)C(C)(C)C(N)=O.CC(C)(C)C1CCN(C2COC2)CC1F.CC(C)(C)CCO.COCCC(C)(C)C |
71,246,519 | Cn1ccc(Nc2cc3c(cn2)cnn3Cc2ccccc2F)n1 |
167,538,665 | C.CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)O)CCCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC=O)CCCN(C)C.CF |
89,979,380 | CC(C)Oc1ncccc1-c1cc(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)cc1F |
2,956,908 | COC(=O)c1c(NC(=O)CC2NCCNC2=O)sc2c1CCCC2 |
40,937,363 | CCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)cc1 |
25,158,955 | COC(=O)C1=CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]23COC(C)=O)[C@@H]1C=O |
5,433,125 | C/C(=N\NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)c1cccs1 |
4,519,279 | Oc1ccc(O)c(CN2CCCCC2)c1 |
140,933,579 | CC1(C)C(c2ccc(CNC[C@@H](O)CC(=O)O)c(OC(F)(F)F)c2)=CC=CC1=C1C=CC=C(c2ccc(CN3CC[C@@H](O)C3)cc2)C1 |
67,514,087 | OP(N1CCCC1)(N1CCCC1)(N1CCCC1)n1nnc2ccc(Cl)cc21 |
126,649,519 | Cc1c/c(=N\c2ccc3nc(-c4ccc(Nc5ccnc6ccccc56)cc4)[nH]c3c2)n(O)c(N)n1 |
23,171,742 | O=C(O)CCC1=COc2ccccc2C1 |
126,594,920 | CCOC(=O)C(F)CC(F)(F)[C@](C)(N[S@@+](C)[O-])c1ccccc1F |
89,454,673 | CN(C(=O)O)C1CCN(c2cccc(-c3ccc(C4CCCCC4)cc3)n2)CC1 |
69,499,909 | CC(C)CNN(C(=O)c1ccc(CN2CCCCC2)cc1)c1nc(C#N)ncc1Br |
156,046,971 | C=Cc1c(/C=C\C)sc2c(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)nccc12 |
87,921,875 | O=C(O)O.O=P(O)(O)O.[Na] |
68,495,702 | CN(C(=O)c1ccc2c(c1)OCO2)C(Cc1ccccc1)C(O)CN |
37,980,642 | CC[C@@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O |
25,846,047 | C=C(C)C[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(=O)OC)cc1 |
125,744,804 | CCN(CC)c1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1 |
58,244,940 | CC(C)(C)c1ccc(N2CCN(C(=O)/C=C/c3cccc(/C=C/C(=O)CO)n3)CC2)cc1 |
137,371,783 | O=C(O)C(=CNc1cnccc1-c1cccc(Cl)c1Cl)C(=O)O |
166,729,357 | CCC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)OC |
142,953,669 | CC(C)OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)C1 |
165,361,328 | O=P(OC(CO)CO)(OC(CO)CO)OC(CCl)CCl |
141,933,705 | C[C@@H]1OC2OC2N(C(=O)NC2CCN(C3CCC(c4ccccn4)CC3)C2)C1c1ccc(F)c(F)c1 |
19,586,491 | COc1cccc(-c2noc(C(=O)NCc3cn(C)nc3C)n2)c1 |
89,626,300 | CCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)CCN1CCCC1 |
168,212,316 | CN1CCN(c2cccc(Nc3ccc4c(-c5ccc6nccnc6c5)c[nH]c4n3)c2)CC1 |
130,298,133 | CC(C)N(C(C)C)P(OCCC#N)OCCSC(=O)C(C)(C)C |
142,792,785 | NC(=O)C1CCCN1Cc1cccc(CCO)c1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1 |
92,741,802 | CC(=O)Nc1c2n(c3ccc(F)cc13)C[C@](C)(C(=O)NC1CCCC1)N(Cc1ccccc1F)C2=O |
21,298,675 | CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)N1C(=O)COc2cc(N)c(O)cc21 |
66,964,450 | Cc1ccc(-c2ccc3c(c2)CNCC=C3c2c(F)cccc2F)nn1 |
135,316,675 | C=C(C)C(=O)Nc1ncnc2c1cnn2[C@@H]1O[C@H]([C@H](O)C#CC(F)(F)F)[C@@H](O)[C@H]1O |
19,105,701 | CCCCCCCCCCc1cnc(-c2ccc(OC(CCCCCC)OC3CCOCC3)cc2)nc1 |
170,773,712 | N#CCCn1c(=O)n(-c2cccnc2)c(=O)c2sc(-c3ccccc3Cl)cc21 |
97,318,960 | O=C([C@@H]1NCCc2ccccc21)N1CCN2C(=O)NC[C@@H]2C1 |
141,085,572 | Cn1cnc(-c2ccccc2)c1CS(=O)(=O)c1ccsc1 |
147,033,757 | O=C(O)C(=Cc1ccc(NI)cc1)C(=O)O |
170,209,253 | C=NC1C=C(N)N=CN(C)/C1=N\C |
13,923,989 | O=c1ccoc2cc(OCCCN3CCC(c4ccccc4)CC3)ccc12 |
144,383,105 | C=C1/C=C\C(c2ccc3c(c2)c2c4sc5ccccc5c4ccc2n3-c2ccccc2)=C/Cc2ccccc2N1C1N=C(C2=CC=CCC2)c2ccccc2N1 |
22,251,937 | CCCCC(C)CCCCCCCC(C)C(=O)O |
97,035,439 | CCC[C@@H](CCCNC(C)C)OC |
160,516,750 | CCC(Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1cccc(C)n1)c1ccccc1.[H][H].[H][H] |
160,547,179 | C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC(CC)C1C(=O)N(C2CC(C)(C)NC(C)(C)C2)C(=O)C1C.CCCCN(C)c1nc(N(CCCC)CCCC)nc(N(CCCCCCN(c2nc(N(CCCC)C3CC(C)(C)N(OCCC)C(C)(C)C3)nc(N(CCCCCCN(c3nc(N(CCCC)CCCC)nc(N(CCCC)CCCC)n3)C3CC(C)(C)N(OCCC)C(C)(C)C3)C3CC(C)(C)N(OCCC)C(C)(C)C3)n2)C2CC(C)(C)N(OCCC)C(C)(C)C2)C2CC(C)(C)N(OCCC)C(C)(C)C2)n1.CCC... |
156,163,536 | O=C1NCc2c(-c3cnc4ccccn34)ncc(Nc3ccc(N4CCNCC4)cn3)c21 |
137,347,721 | CC(C)(C)OC(=O)NCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O |
948,493 | Cn1cnc([N+](=O)[O-])c1Oc1cccc2ccccc12 |
17,444,358 | COc1cc(C(=O)NCc2cnn(-c3ccccc3)c2)cc2c1OCCO2 |
159,429,486 | CCCSC(=O)N(CCC)CCC.O=C(O)CCCOc1ccc(Cl)cc1Cl |
165,016,433 | CC1=CC(C)NCC1.CC1=CCN(C)C1.CC1=CCN(C)CC1.CC1=CCNC(C)(C)C1.CC1=CCNC1.CC1=CCNCC1.CC1CC1.CC1CCN(C)CC1.CCN1CC=C(C)CC1.CCN1CCN(C)CC1.CCN1CC[C@H](C)C1.CN1CCC(C)(O)C1.CN1CCC(C)(O)CC1.CN1CCC(F)(F)C1.CN1CCC(F)C1.CN1CCC(N(C)C)C1.CN1CCC(O)C1.CN1CCCC1.CN1CCN(C)C(=O)C1.CN1CCN(C)CC1.CN1CCNCC1.COC1CCN(C)C1.C[C@H]1CCN(C)C1.C[C@H]1CCNC... |
13,265,443 | CCC(CC)(CC)OC(=O)C(CC)(CC)CC |
5,974,351 | COc1ccc(/C=N\NC(=O)COc2cccc([N+](=O)[O-])c2)cc1I |
39,293,464 | Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccccc4)CC3)nn2)cc1 |
160,954,691 | C.[H]/N=C(\N)c1ccc(NCC)nc1 |
135,173,530 | COC1CC(OC2CCN(c3cc(C#CCOC(C)C)nc(C(F)(F)F)c3)CC2)C1 |
88,214,805 | CC(=O)OCP(OC(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
98,889,922 | O=C([C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 |
118,158,921 | CC(C)(C)N(C(=O)O)[C@H]1CNCC[C@H]1O |
11,404,903 | Nc1n[nH]c2cccc(-c3ccc(NC(=O)NC4CCCC4)cc3)c12 |
66,622,322 | CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCC(=O)NC1CCN(C(=O)OC(C)(C)C)C1)COC(=O)Nc1cc2cc(F)ccc2cn1 |
59,585,313 | Cc1ccc(N[C@H]2[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OP2(=O)c2ccccc2)cc1 |
153,557,519 | Cc1nc(C(F)(F)F)c2scc(C(=O)O)c2n1 |
161,515,591 | c1ccc(-c2ccc(-c3ccc4c(c3)c(-c3ccc(-c5ccccc5)cc3)cn4-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc2)cc1.c1ccc(-c2ccc3c(c2)c(-c2ccccc2)cn3-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc1.c1ccc(-c2ccc3c(c2)c(-c2ccccc2)cn3-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1 |
20,148,739 | C=CCN(CC=C)c1nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
87,165,246 | CCCC.O=P(Cl)(Cl)Cl |
110,114,397 | COc1ccc(C(=O)N2CCC(C)(c3ncc(C)s3)CC2)cc1 |
47,045,650 | O=c1cc(CN2CCC(c3nc4cc(Cl)ccc4o3)CC2)nc2sccn12 |
158,167,271 | Cc1ccc(-c2cc(-c3[c-]cccc3)ncc2CCC23CC4CC(CCc5ccc(-c6[c-]cccc6)nc5)(CC(CCc5ccc(-c6[c-]cccc6)nc5)(C4)C2)C3)cc1C.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(-c5ccccc5)cc4)c(CCC45CC6CC(CCc7ccc(-c8[c-]cccc8)nc7)(CC(CCc7ccc(-c8[c-]ccc(-c9ccccc9)c8)nc7)(C6)C4)C5)cn3)[c-]ccc12.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccc(CCC23CC4CC(CCc5ccc(-c6[c-... |
171,034,373 | CCC(C)C1NC(=O)[C@H](N)CCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)CCC(=O)[C@H](CSSC2(C)C)NC1=O |
70,215,774 | C/N=C(\N)NC(=O)c1cc2cccc(Oc3ccccn3)c2[nH]1 |
157,189,054 | CC(C)(C)c1cc(O)ccc1O.CC(C)(C)c1ccc(O)c(O)c1.COC(=O)c1cc(O)c(O)c(O)c1.COC(=O)c1cc(O)cc(O)c1.COc1ccc(O)cc1.O=C(O)CCSSCCC(=O)O |
123,156,927 | [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc1n2-c1ccc(-c2cccnc2)cc1 |
2,759,559 | COc1ccccc1-c1ccc(N)cc1 |
158,812,164 | C(=C(c1ccccc1)c1ccccc1)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.C(=Cc1ccc(N(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.C(=Cc1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1 |
137,434,063 | C=C/N=C1\N=CC=N\C1=C(\C=C)N1CCCC1 |
98,432,493 | CC1=CC[C@@H]2[C@@H]3[C@@H](C(C)C)CC[C@@]2(C)[C@@H]13 |
163,264,569 | COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(N5CCN(C)CC5)cn4)nn23)cc1OC |
28,994,470 | CC(C)(C)O[C@H](C(=O)O)c1ccccc1 |
160,984,638 | CC(C)(C)c1ccc([N-]c2ccc(C(C)(C)C)cc2-c2cccc(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(-c4ccccc4)c3)n2)cc1.CC(C)(C)c1ccc([N-]c2ccc(C(C)(C)C)cc2-c2cccc(-c3[c-]c(-c4ccccn4)ccc3)n2)cc1.CN(c1ccc(C(C)(C)C)cc1-c1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1-c1nc2ccccc2n1-c1ccccc1.Cc1ccccc1-c1cccc(-c2cc(-c3ccccc3)cnc2N(C)c2ccc(C(C)(C)C)cc2-c2n... |
1,156,885 | O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1 |
117,977,570 | CN1C(=O)C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N(C)C1=O |
57,834,797 | CC#Cc1cn(C(C)(C)C)c(=O)c2ccccc12 |
13,594,929 | FC(F)(C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)Cl |
20,966,519 | COc1ccc(NC(=O)c2cc3cc4ccc(OC)c(Cl)c4nc3s2)cc1 |
161,418,365 | CCCCNc1ccc(NCCCO)c2c1C(=O)c1ccccc1C2=O.CCCCNc1ccc(NCCCOP(OCCC#N)N(C(C)C)C(C)C)c2c1C(=O)c1ccccc1C2=O.O=C1CCC(=O)c2c1c(O)c1ccccc1c2O.O=C1c2ccccc2C(=O)c2c(NCCCO)ccc(NCCCO)c21 |
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