cas,source,smiles,canonical_smiles
(111-48-8),australia group,OCCSCCO,OCCSCCO
(10025-87-3),australia group,O=P(Cl)(Cl)Cl,O=P(Cl)(Cl)Cl
(756-79-6),australia group,COP(C)(=O)OC,COP(C)(=O)OC
(676-99-3),australia group,CP(=O)(F)F,CP(=O)(F)F
(676-97-1),australia group,CP(=O)(Cl)Cl,CP(=O)(Cl)Cl
(868-85-9),australia group,CO[P+](=O)OC,CO[P+](=O)OC
(7719-12-2),australia group,ClP(Cl)Cl,ClP(Cl)Cl
(121-45-9),australia group,COP(OC)OC,COP(OC)OC
(7719-09-7),australia group,O=S(Cl)Cl,O=S(Cl)Cl
(3554-74-3),australia group,CN1CCCC(O)C1,CN1CCCC(O)C1
(96-79-7),australia group,CC(C)N(CCCl)C(C)C,CC(C)N(CCCl)C(C)C
(5842-07-9),australia group,CC(C)N(CCS)C(C)C,CC(C)N(CCS)C(C)C
(1619-34-7),australia group,OC1CN2CCC1CC2,OC1CN2CCC1CC2
(7789-23-3),australia group,[K+],[K+]
(107-07-3),australia group,OCCCl,OCCCl
(124-40-3),australia group,CNC,CNC
(78-38-6),australia group,CCOP(=O)(CC)OCC,CCOP(=O)(CC)OCC
(2404-03-7),australia group,CCOP(=O)(OCC)N(C)C,CCOP(=O)(OCC)N(C)C
(762-04-9),australia group,CCO[P+](=O)OCC,CCO[P+](=O)OCC
(506-59-2),australia group,CNC,CNC
(1498-40-4),australia group,CCP(Cl)Cl,CCP(Cl)Cl
(1066-50-8),australia group,CCP(=O)(Cl)Cl,CCP(=O)(Cl)Cl
(753-98-0),australia group,CCP(=O)(F)F,CCP(=O)(F)F
(7664-39-3),australia group,F,F
(76-89-1),australia group,COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
(676-83-5),australia group,CP(Cl)Cl,CP(Cl)Cl
(96-80-0),australia group,CC(C)N(CCO)C(C)C,CC(C)N(CCO)C(C)C
(464-07-3),australia group,CC(O)C(C)(C)C,CC(O)C(C)(C)C
(57856-11-8),australia group,CCOP(C)OCCN(C(C)C)C(C)C,CCOP(C)OCCN(C(C)C)C(C)C
(122-52-1),australia group,CCOP(OCC)OCC,CCOP(OCC)OCC
(7784-34-1),australia group,Cl[As](Cl)Cl,Cl[As](Cl)Cl
(76-93-7),australia group,O=C(O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,O=C(O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
(15715-41-0),australia group,CCOP(C)OCC,CCOP(C)OCC
(6163-75-3),australia group,CCP(=O)(OC)OC,CCP(=O)(OC)OC
(430-78-4),australia group,CCP(F)F,CCP(F)F
(753-59-3),australia group,CP(F)F,CP(F)F
(3731-38-2),australia group,O=C1CN2CCC1CC2,O=C1CN2CCC1CC2
(10026-13-8),australia group,ClP(Cl)(Cl)(Cl)Cl,ClP(Cl)(Cl)(Cl)Cl
(75-97-8),australia group,CC(=O)C(C)(C)C,CC(=O)C(C)(C)C
(151-50-8),australia group,[C-]#N,[C-]#N
(7789-29-9),australia group,C,C
(1341-49-7),australia group,[NH4+],[NH4+]
(1333-83-1),australia group,[Na+],[Na+]
(7681-49-4),australia group,[Na+],[Na+]
(143-33-9),australia group,[C-]#N,[C-]#N
(102-71-6),australia group,OCCN(CCO)CCO,OCCN(CCO)CCO
(1314-80-3),australia group,C,C
(108-18-9),australia group,CC(C)NC(C)C,CC(C)NC(C)C
(100-37-8),australia group,CCN(CC)CCO,CCN(CC)CCO
(1313-82-2),australia group,[SH-],[SH-]
(10025-67-9),australia group,ClSSCl,ClSSCl
(10545-99-0),australia group,ClSCl,ClSCl
(637-39-8),australia group,OCCN(CCO)CCO,OCCN(CCO)CCO
(4261-68-1),australia group,CC(C)N(CCCl)C(C)C,CC(C)N(CCCl)C(C)C
(993-13-5),australia group,CP(=O)(O)O,CP(=O)(O)O
(683-08-9),australia group,CCOP(C)(=O)OCC,CCOP(C)(=O)OCC
(677-43-0),australia group,CN(C)P(=O)(Cl)Cl,CN(C)P(=O)(Cl)Cl
(116-17-6),australia group,CC(C)OP(OC(C)C)OC(C)C,CC(C)OP(OC(C)C)OC(C)C
(139-87-7),australia group,CCN(CCO)CCO,CCN(CCO)CCO
(2465-65-8),australia group,CCOP(O)(=S)OCC,CCOP(O)(=S)OCC
(298-06-6),australia group,CCOP(=S)(S)OCC,CCOP(=S)(S)OCC
(16893-85-9),australia group,F[Si-2](F)(F)(F)(F)F,F[Si-2](F)(F)(F)(F)F
(676-98-2),australia group,CP(=S)(Cl)Cl,CP(=S)(Cl)Cl
(109-89-7),australia group,CCNCC,CCNCC
(41480-75-5),australia group,CC(C)N(CCS)C(C)C,CC(C)N(CCS)C(C)C
(677-24-7),australia group,COP(=O)(Cl)Cl,COP(=O)(Cl)Cl
(1498-51-7),australia group,CCOP(=O)(Cl)Cl,CCOP(=O)(Cl)Cl
(22382-13-4),australia group,COP(=O)(F)F,COP(=O)(F)F
(460-52-6),australia group,CCOP(=O)(F)F,CCOP(=O)(F)F
(589-57-1),australia group,CCOP(Cl)OCC,CCOP(Cl)OCC
(754-01-8),australia group,COP(=O)(F)Cl,COP(=O)(F)Cl
(762-77-6),australia group,CCOP(=O)(F)Cl,CCOP(=O)(F)Cl
(44205-42-7),australia group,CN(C)C=N,CN(C)C=N
(90324-67-7),australia group,CCN(C=N)CC,CCN(C=N)CC
(48044-20-8),australia group,CCCN(C=N)CCC,CCCN(C=N)CCC
(857522-08-8),australia group,CC(C)N(C=N)C(C)C,CC(C)N(C=N)C(C)C
(2909-14-0),australia group,CC(=N)N(C)C,CC(=N)N(C)C
(14277-06-6),australia group,CCN(CC)C(C)=N,CCN(CC)C(C)=N
(1339586-99-0),australia group,CCCN(CCC)C(C)=N,CCCN(CCC)C(C)=N
(56776-14-8),australia group,CCC(=N)N(C)C,CCC(=N)N(C)C
(84764-73-8),australia group,CCC(=N)N(CC)CC,CCC(=N)N(CC)CC
(1341496-89-6),australia group,CCCN(CCC)C(=N)CC,CCCN(CCC)C(=N)CC
(1340437-35-5),australia group,CCCC(=N)N(C)C,CCCC(=N)N(C)C
(53510-30-8),australia group,CCCC(=N)N(CC)CC,CCCC(=N)N(CC)CC
(1342422-35-8),australia group,CCCC(=N)N(CCC)CCC,CCCC(=N)N(CCC)CCC
(1315467-17-4),australia group,CCCC(=N)N(C(C)C)C(C)C,CCCC(=N)N(C(C)C)C(C)C
(321881-25-8),australia group,CC(C)C(=N)N(C)C,CC(C)C(=N)N(C)C
(1342789-47-2),australia group,C,C
(1342700-45-1),australia group,C,C
(107-44-8),OPCW schedule 1,CC(C)OP(C)(=O)F,CC(C)OP(C)(=O)F
(96-64-0),OPCW schedule 1,CC(OP(C)(=O)F)C(C)(C)C,CC(OP(C)(=O)F)C(C)(C)C
(77-81-6),OPCW schedule 1,CCOP(=O)(C#N)N(C)C,CCOP(=O)(C#N)N(C)C
(50782-69-9),OPCW schedule 1,CCOP(C)(=O)SCCN(C(C)C)C(C)C,CCOP(C)(=O)SCCN(C(C)C)C(C)C
(2625-76-5),OPCW schedule 1,ClCCSCCl,ClCCSCCl
(505-60-2),OPCW schedule 1,ClCCSCCCl,ClCCSCCCl
(63869-13-6),OPCW schedule 1,ClCCSCSCCCl,ClCCSCSCCCl
(3563-36-8),OPCW schedule 1,ClCCSCCSCCCl,ClCCSCCSCCCl
(63905-10-2),OPCW schedule 1,ClCCSCCCSCCCl,ClCCSCCCSCCCl
(142868-93-7),OPCW schedule 1,ClCCSCCCCSCCCl,ClCCSCCCCSCCCl
(142868-94-8),OPCW schedule 1,ClCCSCCCCCSCCCl,ClCCSCCCCCSCCCl
(63918-90-1),OPCW schedule 1,ClCCSCOCSCCCl,ClCCSCOCSCCCl
(63918-89-8),OPCW schedule 1,ClCCSCCOCCSCCCl,ClCCSCCOCCSCCCl
(541-25-3),OPCW schedule 1,Cl/C=C/[As](Cl)Cl,ClC=C[As](Cl)Cl
(40334-69-8),OPCW schedule 1,Cl/C=C/[As](Cl)/C=C/Cl,ClC=C[As](Cl)C=CCl
(40334-70-1),OPCW schedule 1,Cl/C=C/[As](/C=C/Cl)/C=C/Cl,ClC=C[As](C=CCl)C=CCl
(538-07-8),OPCW schedule 1,CCN(CCCl)CCCl,CCN(CCCl)CCCl
(51-75-2),OPCW schedule 1,CN(CCCl)CCCl,CN(CCCl)CCCl
(555-77-1),OPCW schedule 1,ClCCN(CCCl)CCCl,ClCCN(CCCl)CCCl
(35523-89-8),OPCW schedule 1,NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23NC(N)=N[C@@H]13,NC(=O)OCC1N=C(N)N2CCC(O)(O)C23NC(N)=NC13
(9009-86-3),OPCW schedule 1,C,C
(2387495-99-8),OPCW schedule 1,CCCCCCCCCCN(CCCCCCCCCC)C(CCCCCCCCC)=NP(=O)(F)CCCCCCCCCC,CCCCCCCCCCN(CCCCCCCCCC)C(CCCCCCCCC)=NP(=O)(F)CCCCCCCCCC
(2387496-12-8),OPCW schedule 1,CCN(CC)C(C)=NP(C)(=O)F,CCN(CC)C(C)=NP(C)(=O)F
(2387496-00-4),OPCW schedule 1,CCCCCCCCCCOP(=O)(F)N=C(CCCCCCCCC)N(CCCCCCCCCC)CCCCCCCCCC,CCCCCCCCCCOP(=O)(F)N=C(CCCCCCCCC)N(CCCCCCCCCC)CCCCCCCCCC
(2387496-04-8),OPCW schedule 1,CCN(CC)C(C)=NP(=O)(F)OC,CCN(CC)C(C)=NP(=O)(F)OC
(2387496-06-0),OPCW schedule 1,CCOP(=O)(F)N=C(C)N(CC)CC,CCOP(=O)(F)N=C(C)N(CC)CC
(2387496-14-0),OPCW schedule 1,CCN(CC)C(=NP(C)(=O)F)N(CC)CC,CCN(CC)C(=NP(C)(=O)F)N(CC)CC
(77104-62-2),OPCW schedule 1,CN(C)C(=O)OC1=C(C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCO)N=CC=C1,CN(C)C(=O)OC1=CC=CN=C1C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCO
(77104-00-8),OPCW schedule 1,CC[N+](C)(CC(=O)CCCCCCC(=O)C[N+](C)(CC)CC1=C(OC(=O)N(C)C)C=CC=N1)CC1=C(OC(=O)N(C)C)C=CC=N1,CC[N+](C)(CC(=O)CCCCCCC(=O)C[N+](C)(CC)CC1=NC=CC=C1OC(=O)N(C)C)CC1=NC=CC=C1OC(=O)N(C)C
(676-99-3),OPCW schedule 1,CP(=O)(F)F,CP(=O)(F)F
(57856-11-8),OPCW schedule 1,CCOP(C)OCCN(C(C)C)C(C)C,CCOP(C)OCCN(C(C)C)C(C)C
(1445-76-7),OPCW schedule 1,CC(C)OP(C)(=O)Cl,CC(C)OP(C)(=O)Cl
(7040-57-5),OPCW schedule 1,CC(OP(C)(=O)Cl)C(C)(C)C,CC(OP(C)(=O)Cl)C(C)(C)C
(382-21-8),OPCW schedule 2,FC(F)=C(C(F)(F)F)C(F)(F)F,FC(F)=C(C(F)(F)F)C(F)(F)F
(6581-06-2),OPCW schedule 2,O=C(OC1CN2CCC1CC2)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,O=C(OC1CN2CCC1CC2)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
(676-97-1),OPCW schedule 2,CP(=O)(Cl)Cl,CP(=O)(Cl)Cl
(756-79-6),OPCW schedule 2,COP(C)(=O)OC,COP(C)(=O)OC
(7784-34-1),OPCW schedule 2,Cl[As](Cl)Cl,Cl[As](Cl)Cl
(76-93-7),OPCW schedule 2,O=C(O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,O=C(O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
(1619-34-7),OPCW schedule 2,OC1CN2CCC1CC2,OC1CN2CCC1CC2
(111-48-8),OPCW schedule 2,OCCSCCO,OCCSCCO
(464-07-3),OPCW schedule 2,CC(O)C(C)(C)C,CC(O)C(C)(C)C
(75-44-5),OPCW schedule 3,O=C(Cl)Cl,O=C(Cl)Cl
(506-77-4),OPCW schedule 3,N#CCl,N#CCl
(74-90-8),OPCW schedule 3,C#N,C#N
(76-06-2),OPCW schedule 3,O=[N+]([O-])C(Cl)(Cl)Cl,O=[N+]([O-])C(Cl)(Cl)Cl
(10025-87-3),OPCW schedule 3,O=P(Cl)(Cl)Cl,O=P(Cl)(Cl)Cl
(7719-12-2),OPCW schedule 3,ClP(Cl)Cl,ClP(Cl)Cl
(10026-13-8),OPCW schedule 3,ClP(Cl)(Cl)(Cl)Cl,ClP(Cl)(Cl)(Cl)Cl
(121-45-9),OPCW schedule 3,COP(OC)OC,COP(OC)OC
(122-52-1),OPCW schedule 3,CCOP(OCC)OCC,CCOP(OCC)OCC
(868-85-9),OPCW schedule 3,CO[P+](=O)OC,CO[P+](=O)OC
(762-04-9),OPCW schedule 3,CCO[P+](=O)OCC,CCO[P+](=O)OCC
(10025-67-9),OPCW schedule 3,ClSSCl,ClSSCl
(10545-99-0),OPCW schedule 3,ClSCl,ClSCl
(7719-09-7),OPCW schedule 3,O=S(Cl)Cl,O=S(Cl)Cl
(139-87-7),OPCW schedule 3,CCN(CCO)CCO,CCN(CCO)CCO
(105-59-9),OPCW schedule 3,CN(CCO)CCO,CN(CCO)CCO
(102-71-6),OPCW schedule 3,OCCN(CCO)CCO,OCCN(CCO)CCO
