CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,966,080 | Cc1cnn([C@H](CC#N)C2CCCC2)c1 |
135,252,339 | Fc1c(CC2CC2)ccc2c1sc1c(F)c(OC(F)(F)F)ccc12 |
22,647,798 | CCCCNC(F)F |
161,979,199 | CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2Br)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21.CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12.NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1Br.Nc1cccc2c(CCc3ccccc3)c(C(=O)NCP(=O)(O)O)[nH]c12 |
57,834,617 | CC(=O)N1CCc2cc(N)c(SOOO)cc21 |
163,447,756 | N#C/N=c1\c2c(c3cc4c(cc13)/c(=N/C#N)c1cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc14)CCC(C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1)=C2 |
59,385,049 | CN(C)c1cnc(-c2nc(CC(=O)O)c(-c3ccc(Cl)s3)o2)cn1 |
57,886,007 | O=C(c1cnc2c(c1)N(Cc1cc(Cl)ccc1Cl)CCN2)N1CCN(c2ccc(Cl)cc2)CC1 |
146,422,738 | O=C1NC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(-c2cnc(C3CC3)s2)cc1 |
13,144,164 | CC(C)[Si](Cl)(c1ccccc1)C(C)C |
20,747,526 | CN(C)C(=O)c1cccc(F)c1F |
41,790,154 | C[C@H](N[C@@H](c1ccc(F)cc1)c1cccs1)C(=O)Nc1ccccc1F |
17,855,335 | CC(N1CCN(c2ccccc2O)CC1)C(C(=O)N(C)C)(c1ccccc1)c1ccccc1 |
18,522,750 | CCCCCCCCCCCCCCCC(OCC)C(OCC)(OCC)C(N)(OCC)OCC |
5,714,295 | N#C/C(=C\c1cccc(Cl)c1Cl)c1nc2ccccc2s1 |
138,643,535 | COc1cc(O)c2c(c1)OCP2(=O)CSCCC(C)(C)C |
73,795,046 | CCOC(C)(CC)CCCC(C)CC=CC(C)=CC(=O)O |
66,951,755 | CCCCC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)CC(C)(C)C)C(=O)O)cc1OC(=O)CCCC |
159,995,924 | CC(C)C(=O)OC(C)(C)C.CC(C)NS(=O)(=O)C1CC1.CC(C)OCc1cccc(-c2ccccc2)c1 |
53,566,647 | Cn1ccnc1CN1CCN(CC(=O)NCc2ccccc2F)CC1 |
126,657,133 | C=CC1=C(/C(C)=C(\C)OC)CCCC1CNc1cnccc1C(=O)O |
87,439,796 | Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CC2CCC1N2CCF |
67,994,929 | O=[N+]([O-])c1ccc(NCCc2ccccn2)nc1Nc1ccc(-c2csc(C3CCCCC3)n2)cc1 |
141,514,783 | Cc1ccc2c(c1)C(=O)N(C)C(=O)C2(C)CBr |
58,433,494 | CNC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)O |
59,593,145 | Clc1nc(N2CCOCC2)c2oc(-c3ccccc3)cc2n1 |
156,316,077 | CC1NC=C(C2=CCCCC2)C=C1C1=CC=CC2C3=C(C=CCC3)OC12 |
92,714,067 | O=C1c2cccnc2[C@@H](Nc2ccc(F)cc2)N1Cc1cccs1 |
100,664,711 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)cc1 |
146,611,728 | CC(C)(C)OC(=O)n1cc(CC(N)N)c2ccccc21 |
135,574,541 | Oc1cc2ccncc2cc1O |
71,396,619 | CCC(C)(O)CC(C)C.O=C(O)c1ccc([N+](=O)[O-])cc1 |
397,410 | COCC1OC(Sc2ccccc2)C(O)C(OC)C1OC |
67,465,159 | CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1c(F)cn2C(C)C |
168,379,141 | CC1(F)CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)CC1 |
22,349,148 | CC(C)C(NC(=O)O)C(=O)NCCC1CCCN1C |
91,513,701 | COC(=O)C=C1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)O)C1 |
167,662,267 | N#CN1CC[C@@H](CC(=O)c2cc(-c3cccc(CO)c3)no2)C1 |
139,455,018 | O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCN(c2ccc(-c3ccccc3F)c(F)c2F)C1=O |
156,762,872 | Cc1ccc(-n2ccc(N3CCOCC3)n2)cc1 |
143,738,741 | CCOC(CC)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1CC2CC2C1C(N)=O |
157,246,165 | CC(SS)N1CCC1 |
157,940,013 | CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc(-c6cccc7oc8ccc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)cc8c67)ccc54)nc4ccccc34)cc21.c1ccc(-c2cc(-n3c4ccccc4c4cc(-c5cccc6oc7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c56)ccc43)nc3ccccc23)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-c6cccc7oc8ccc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)cc8c67)c... |
129,166,321 | CC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC(C(F)(F)F)C3)cc2n1 |
129,616,041 | Cc1ccc(C(=O)O)cc1CNC(=O)CN1CCCNC(=O)C1 |
134,414,244 | CC(C)(C)OC(=O)N1CCN(C(=O)N2CC3CN(c4ccc(C(=O)OCc5ccccc5)cc4)CC3C2)CC1 |
163,914,437 | C=CC(C)NC(C)(CC)CCC |
78,793,340 | CCOc1ccccc1-c1nnc(SCC(=O)OC)o1 |
161,593,293 | CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)OC1Cc2cc3c(cc2C2C1c1ccc4c(c1CN2C)OCO4)OCO3.CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 |
135,194,067 | NCc1ccc(N2CCC(Oc3ccc(F)cc3)CC2)cc1 |
118,243,687 | CCN(c1ccc(C(=O)O)cn1)c1nc2c(s1)C(C)(C)CCC2(C)C |
89,574,301 | C=C(COC(C)C)C(C)C |
158,862,868 | C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nc2cccnc2n1C.Cc1nc2cccnc2o1.Cc1nc2cccnc2s1.Cc1nccn1C.Cc1nccs1.Cn1nc2cccnc2n1.Cn1nc2cncnc2n1 |
915,537 | Cc1cc(NC(C)C)nc(-c2ccccc2O)n1 |
70,015,928 | CC(C)(C)OC(=O)NC(C)(COc1ccc(C#N)cc1)N1CC2CN(C(=O)OCc3ccccc3)CC2C1 |
5,737,586 | COc1cccc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)c1OCc1ccccc1 |
160,444,872 | CC1C=C(n2c3ccccc3c3c(-c4cc(Br)cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)cccc32)C=CC1 |
165,403,572 | CCC(=O)N(C)[C@H]([C@H](C)CC(C)=O)[C@@H](C)CC |
124,229,375 | Cc1ccc(CN2CC[C@@]3(C2)Cn2c(-c4cccs4)cnc2CO3)s1 |
142,514,470 | CCc1ncc2n1CCCSC2 |
162,782,238 | c1cc(Op2oc3ccccc3c3ccccc3o2)cc(-c2ccccc2Op2oc3ccccc3c3ccccc3o2)c1 |
167,680,604 | C.COc1ccc2c(c1)sc1c3cc(C(C)C)cc(Cl)c3n(-c3ccc4ccc(C)cc4c3)c21.COc1ccc2c(c1)sc1c3cc(C(C)C)cc4c5cc6ccc(C)cc6cc5n(c43)c21 |
70,292,745 | CCC(Cc1ncc(CCCOC)cc1C(CC)CO)OC |
9,587,926 | O=[N+]([O-])c1cnc(-c2nc(/C=N/N3CCCCC3)cs2)s1 |
19,835,853 | C=CCC1C(CCC(O[Si](C)(C)C(C)(C)C)C2CCCCC2)=CCC1O |
141,068,880 | CCOC(=O)OCCOC(=O)CCCCCCCCCCC(=O)OCCOC(=O)OCC |
145,735,986 | [H]/N=C(/C=C(\N)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1OCCC |
70,634,999 | COC1(NC(=O)COc2ccccc2)C(=O)N2CC(COC(C)=O)(C(=O)O)CS[C@@H]21 |
164,089,611 | C=C(C)C(=O)c1cnn2cc(OC(CF)CF)ccc12 |
125,585,154 | Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(Cl)cc4)C3=O)c2)cc1 |
134,457,033 | CN(C)CCCC(=O)NC1CCCC(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)C1 |
3,707 | O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12 |
70,436,348 | C=CCOc1ccc(/C=C/C2NNC(=O)CC2C)cc1 |
142,236,149 | C=C(/C=C\OC)C(C)NC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O |
161,762,485 | COc1cc(Br)cc2c1CC(=O)CC2.COc1cc(Br)cc2c1N(Cc1ccccc1)C(=O)CC2 |
157,567,461 | C=NC[IH]O/C(=C/C#CCF)[C@H](CC)C(=O)Nc1cc(C#N)ccc1N1CC[CH]CC1.[U] |
68,361,514 | O=S(=O)(C1CC1)C(F)(F)F |
92,522,869 | CCOC(=O)NC(/C=C\c1ccccc1)NC(=O)OCC |
89,651,695 | Cc1cnc(Nc2cnn(CC(F)F)c2)nc1NCc1ccn(C(=O)CC#N)c1 |
152,730,484 | O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CN4CCCC4)c3)cc12 |
95,575,470 | CC[C@@H](CNCc1c(C(C)C)nn(C)c1Cl)c1ccccc1 |
88,099,046 | CO/C=C(/C(=O)O)c1ccccc1/C=C/C=C/c1csc2ccccc12 |
4,061,754 | O=C(CSc1ncnc2ccccc12)N1CCc2ccccc2C1 |
51,935,104 | CCC[C@](C)(NC(=O)c1cc(-c2cccs2)nc2onc(C)c12)C(=O)OC |
117,632,208 | COC(=O)C(OC(C)(C)C)c1c(C)cc2nc(C(=O)NC(C#N)Cc3ccc(F)cc3)cn2c1N1CCC(C)(C)CC1 |
68,427,828 | O=C(O)C=Cc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(O)C(F)(F)F |
169,838,845 | CC1C[C@@H]2C[C@H](C1)C(c1ccc3c(c1)-c1ccccc1C31c3ccccc3-c3ccc(Br)cc31)[C@@H](C)C2 |
158,421,527 | C=C.C=CCCCCCC.C=CCCCCCCCCCC(=O)OC.CCCCCC/C=C/C=C\CCCCCCCC(=O)OC.CCCCCC/C=C/CCCCCCCCCC(=O)OC |
162,111,314 | C.CC(=O)C(C)Cl.CC(=O)C(C)c1ccc(CCS(C)(=O)=O)cc1.CC(C(=O)O)c1ccc(CCS(C)(=O)=O)cc1.CS(=O)(=O)CCc1ccc(Br)cc1.Cc1ccc(CCC(=O)C(C)c2ccc(CCS(C)(=O)=O)cc2)c(N2CCC(C)CC2)n1.Cc1ccc(CN)c(N2CCC(C)CC2)n1.NCc1ccc(Br)cc1 |
125,078,551 | COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1 |
100,180,584 | COc1cccc(CN(C(=O)COc2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 |
141,135,318 | CCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OC)C(C)CC |
144,185,063 | CCOC(=O)c1nn(-c2cccc3nn(Cc4ccccc4)cc23)c2c1C[SH+](=O)c1ccccc1-2 |
71,280,941 | Cc1ccc(-c2noc(COC(=O)NC3CN(C)C3)n2)cc1NC(=O)c1cnc2ccccn12 |
76,846,965 | O=C1NCc2c(Cl)ccc(/C=C/c3ccccc3)c21 |
96,566,320 | CC[C@@H]1CN(CCC(N)=O)CC[C@@H]1c1ccccc1 |
167,065,172 | CC(C)C[C@H](N)C(=O)N[C@@H](CC[C@@H]1CCNC1=O)C(N)=O |
53,626,293 | CCC1CN(C(=O)OCc2ccccc2)C(CC)CN1 |
139,992,573 | Cc1c(-c2ccc(OCCCCCCBr)cc2)oc2ccc(F)cc2c1=O |
16,280,016 | Cc1csc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1 |
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